2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 625819
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(Cn1c(nc2c1cccc2)C1CC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H20N6O/c1-10(16-19-11(2)21-22-16)18-15(24)9-23-14-6-4-3-5-13(14)20-17(23)12-7-8-12/h3-6,10,12H,7-9H2,1-2H3,(H,18,24)(H,19,21,22)
• InChIKey: YZIPPXSXAGREKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.027231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5684568
• LogD (pH = 7.4): 1.9990692
• Log P: 2.0194168
• 摩尔折射率: 90.428 cm^3
• 极化性: 35.212467 Å^3
• 极化表面积: 88.49 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: 1.32
• LOG S: -2.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5