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

• ChemBase编号: 698507
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: n1(c2c(CNC(=O)C3(CC3)c3ccccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C23H20N4O/c28-22(23(12-13-23)18-8-2-1-3-9-18)25-15-17-7-6-14-24-21(17)27-16-26-19-10-4-5-11-20(19)27/h1-11,14,16H,12-13,15H2,(H,25,28)
• InChIKey: BNKUACNXWHPDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.332912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7874918
• LogD (pH = 7.4): 3.929925
• Log P: 3.9321532
• 摩尔折射率: 118.0311 cm^3
• 极化性: 42.662827 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5