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

• ChemBase编号: 597079
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N8O/c27-18(20-6-5-17-21-14-3-1-2-4-15(14)22-17)16-13-26(24-23-16)12-11-25-9-7-19-8-10-25/h1-4,13,19H,5-12H2,(H,20,27)(H,21,22)
• InChIKey: JJHBKFSVPHZLBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.464158
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0893598
• LogD (pH = 7.4): -1.5439894
• Log P: 0.28402337
• 摩尔折射率: 113.2455 cm^3
• 极化性: 39.988556 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 7