N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 512147
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)CCN1CCCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H27N7O2/c1-24-17-7-6-15(12-18(17)25(2)20(24)29)13-21-19(28)16-14-27(23-22-16)11-10-26-8-4-3-5-9-26/h6-7,12,14H,3-5,8-11,13H2,1-2H3,(H,21,28)
• InChIKey: ZRYDDBSBXJXNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.688003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6077722
• LogD (pH = 7.4): 0.12642209
• Log P: 1.3360429
• 摩尔折射率: 121.8638 cm^3
• 极化性: 41.2925 Å^3
• 极化表面积: 86.6 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.55
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 6