N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 564872
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1(C(=O)c2c(NC(=O)CCc3nc(n[nH]3)C)cccc2)cnc2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1C(=O)n1cnc2c1cccc2)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C20H18N6O2/c1-13-22-18(25-24-13)10-11-19(27)23-15-7-3-2-6-14(15)20(28)26-12-21-16-8-4-5-9-17(16)26/h2-9,12H,10-11H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: NGGIJHPMDYZOTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.287793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1918955
• LogD (pH = 7.4): 2.1867285
• Log P: 2.1921601
• 摩尔折射率: 106.0065 cm^3
• 极化性: 40.115276 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5