2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 826583
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H19N5O/c23-16(19-8-7-13-9-18-11-20-13)10-22-15-4-2-1-3-14(15)21-17(22)12-5-6-12/h1-4,9,11-12H,5-8,10H2,(H,18,20)(H,19,23)
• InChIKey: RXGILGAGHKFQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.099093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.031594515
• LogD (pH = 7.4): 1.142757
• Log P: 1.2052455
• 摩尔折射率: 86.2532 cm^3
• 极化性: 34.33992 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.33
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6