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N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
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ChemBase ID:
470115
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Molecular Formular:
C14H14N4OS
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Molecular Mass:
286.35216
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Monoisotopic Mass:
286.08883209
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SMILES and InChIs
SMILES:
n1c(sc2c1cccc2)CCCNC(=O)c1c[nH]nc1
Canonical SMILES:
O=C(c1c[nH]nc1)NCCCc1nc2c(s1)cccc2
InChI:
InChI=1S/C14H14N4OS/c19-14(10-8-16-17-9-10)15-7-3-6-13-18-11-4-1-2-5-12(11)20-13/h1-2,4-5,8-9H,3,6-7H2,(H,15,19)(H,16,17)
InChIKey:
KIBVQTUHQLWFAM-UHFFFAOYSA-N
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Cite this record
CBID:470115 http://www.chembase.cn/molecule-470115.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
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IUPAC Traditional name
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N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
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Synonyms
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N-[3-(1,3-benzothiazol-2-yl)propyl]-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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9.019025
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.8150305
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LogD (pH = 7.4)
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1.8050438
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Log P
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1.8152857
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Molar Refractivity
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78.1852 cm3
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Polarizability
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30.388393 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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2.09
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LOG S
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-3.07
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent