5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(1-phenylcyclopropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 820370
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c27-20(23-21(10-11-21)15-6-2-1-3-7-15)18-12-16(24-25-18)13-26-14-22-17-8-4-5-9-19(17)26/h1-9,12,14H,10-11,13H2,(H,23,27)(H,24,25)
• InChIKey: IGDFLJYHBHAYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.571542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7205567
• LogD (pH = 7.4): 2.972865
• Log P: 3.0058115
• 摩尔折射率: 103.3592 cm^3
• 极化性: 40.041515 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -6.0
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5