5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 781252
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C(=O)N(C2CC2)Cc2ncccc2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1ccccn1)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H20N6O/c28-21(27(17-8-9-17)13-15-5-3-4-10-22-15)19-11-16(24-25-19)12-26-14-23-18-6-1-2-7-20(18)26/h1-7,10-11,14,17H,8-9,12-13H2,(H,24,25)
• InChIKey: YAPVSJKKKKGVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopropyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.452935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8667369
• LogD (pH = 7.4): 2.1598508
• Log P: 2.1695182
• 摩尔折射率: 105.6872 cm^3
• 极化性: 40.97786 Å^3
• 极化表面积: 79.7 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: 0.01
• LOG S: -1.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6