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{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
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ChemBase ID:
398986
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Molecular Formular:
C16H17N3O3
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Molecular Mass:
299.32448
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Monoisotopic Mass:
299.12699142
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SMILES and InChIs
SMILES:
c1(C(=O)N2C(C=CC2)CO)cc(n[nH]1)c1cc(OC)ccc1
Canonical SMILES:
OCC1C=CCN1C(=O)c1[nH]nc(c1)c1cccc(c1)OC
InChI:
InChI=1S/C16H17N3O3/c1-22-13-6-2-4-11(8-13)14-9-15(18-17-14)16(21)19-7-3-5-12(19)10-20/h2-6,8-9,12,20H,7,10H2,1H3,(H,17,18)
InChIKey:
UFNBJWCVDDSZJY-UHFFFAOYSA-N
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Cite this record
CBID:398986 http://www.chembase.cn/molecule-398986.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
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IUPAC Traditional name
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{1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
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Synonyms
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(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
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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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9.316641
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.0961026
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LogD (pH = 7.4)
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1.0910817
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Log P
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1.0961835
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Molar Refractivity
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84.0342 cm3
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Polarizability
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32.298244 Å3
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Polar Surface Area
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78.45 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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-0.71
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LOG S
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-2.09
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Polar Surface Area
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78.45 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent