N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 482334
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3n[nH]c4c3CCC4)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H18N6O/c27-20(18-14-6-3-8-15(14)24-25-18)22-11-13-5-4-10-21-19(13)26-12-23-16-7-1-2-9-17(16)26/h1-2,4-5,7,9-10,12H,3,6,8,11H2,(H,22,27)(H,24,25)
• InChIKey: URGNPGAJAIKQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.020519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6338625
• LogD (pH = 7.4): 2.7762973
• Log P: 2.7785265
• Molar Refractivity: 112.9345 cm^3
• Polarizability: 39.069256 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -5.51
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4