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

• ChemBase编号: 698600
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H23N7O2/c26-17(20-10-12-4-5-14-15(9-12)22-18(27)21-14)16-11-25(24-23-16)8-6-13-3-1-2-7-19-13/h4-5,9,11,13,19H,1-3,6-8,10H2,(H,20,26)(H2,21,22,27)
• InChIKey: DUROEIODXKRAQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.674623
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2502759
• LogD (pH = 7.4): -1.833455
• Log P: 0.8045214
• 摩尔折射率: 114.8729 cm^3
• 极化性: 37.62649 Å^3
• 极化表面积: 112.97 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: 5
• 质子供体: 4
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 6