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

• ChemBase编号: 788739
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H22N8O2/c26-16(19-10-12-1-2-13-14(9-12)21-17(27)20-13)15-11-25(23-22-15)8-7-24-5-3-18-4-6-24/h1-2,9,11,18H,3-8,10H2,(H,19,26)(H2,20,21,27)
• InChIKey: LMLKLXPLQFENNP-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-(piperazin-1-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-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.651329
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.2869046
• LogD (pH = 7.4): -1.9643939
• Log P: -0.14025047
• 摩尔折射率: 114.2454 cm^3
• 极化性: 37.323853 Å^3
• 极化表面积: 116.21 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: 4
• Log P: -1.0
• LOG S: -2.36
• 极化表面积: 123.73 Å^2
• 可自由旋转的化学键: 6