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

• ChemBase ID: 607186
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3cc(n[nH]3)C3CC3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H18N6O/c27-20(17-10-16(24-25-17)13-7-8-13)22-11-14-4-3-9-21-19(14)26-12-23-15-5-1-2-6-18(15)26/h1-6,9-10,12-13H,7-8,11H2,(H,22,27)(H,24,25)
• InChIKey: IDTJUBCBWPYCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-cyclopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-cyclopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.711794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3072863
• LogD (pH = 7.4): 2.4477737
• Log P: 2.4520645
• Molar Refractivity: 112.262 cm^3
• Polarizability: 39.143566 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5