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

• ChemBase编号: 816503
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c2c(CNC(=O)C3(CC3)Cn3cncc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c28-20(21(7-8-21)13-26-11-10-22-14-26)24-12-16-4-3-9-23-19(16)27-15-25-17-5-1-2-6-18(17)27/h1-6,9-11,14-15H,7-8,12-13H2,(H,24,28)
• InChIKey: VMRAVPDBAUQEPQ-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-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.199928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4379977
• LogD (pH = 7.4): 2.0447373
• Log P: 2.1146069
• 摩尔折射率: 115.359 cm^3
• 极化性: 41.28485 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6