N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 703236
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)Nc2nc(n(n2)C(C)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C19H25N7O2/c1-12(2)26-13(3)20-17(23-26)22-18(27)24-10-8-14(9-11-24)25-16-7-5-4-6-15(16)21-19(25)28/h4-7,12,14H,8-11H2,1-3H3,(H,21,28)(H,22,23,27)
• InChIKey: KZZRAWICHCQNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxamide
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.62651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6683817
• LogD (pH = 7.4): 1.6683578
• Log P: 1.6683823
• 摩尔折射率: 119.5964 cm^3
• 极化性: 39.197823 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.59
• 极化表面积: 100.84 Å^2
• 可自由旋转的化学键: 3