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

• ChemBase编号: 640057
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC(c1ccncc1)O
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC(c1ccncc1)O
• InChI: InChI=1S/C16H23N7O2/c24-15(13-1-3-17-4-2-13)11-19-16(25)14-12-23(21-20-14)10-9-22-7-5-18-6-8-22/h1-4,12,15,18,24H,5-11H2,(H,19,25)
• InChIKey: BEFICUAVZNMHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691272
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.4097815
• LogD (pH = 7.4): -2.986076
• Log P: -1.1604214
• 摩尔折射率: 104.1142 cm^3
• 极化性: 35.43352 Å^3
• 极化表面积: 108.2 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: 7
• 质子供体: 3
• Log P: -2.16
• LOG S: 0.12
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 7