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N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
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ChemBase ID:
398757
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Molecular Formular:
C19H26N4O3
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Molecular Mass:
358.43474
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Monoisotopic Mass:
358.20049071
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SMILES and InChIs
SMILES:
c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCN1C(CO)CCCC1
Canonical SMILES:
OCC1CCCCN1CCNC(=O)c1c[nH]nc1c1cccc(c1)OC
InChI:
InChI=1S/C19H26N4O3/c1-26-16-7-4-5-14(11-16)18-17(12-21-22-18)19(25)20-8-10-23-9-3-2-6-15(23)13-24/h4-5,7,11-12,15,24H,2-3,6,8-10,13H2,1H3,(H,20,25)(H,21,22)
InChIKey:
WZFNCFPFAHBDFJ-UHFFFAOYSA-N
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Cite this record
CBID:398757 http://www.chembase.cn/molecule-398757.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
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Synonyms
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N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.756386
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.1295189
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LogD (pH = 7.4)
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0.64356065
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Log P
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1.3458401
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Molar Refractivity
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101.0715 cm3
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Polarizability
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39.590652 Å3
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Polar Surface Area
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90.48 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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1.31
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LOG S
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-2.93
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Polar Surface Area
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90.48 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent