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

• ChemBase编号: 410541
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H24N8O/c28-19(17-14-27(25-23-17)11-10-26-8-6-20-7-9-26)21-12-16-13-22-24-18(16)15-4-2-1-3-5-15/h1-5,13-14,20H,6-12H2,(H,21,28)(H,22,24)
• InChIKey: ZDYGWYKQGOVYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 103.76 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.58162
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1219144
• LogD (pH = 7.4): -0.79927367
• Log P: 1.0248457
• 摩尔折射率: 118.7602 cm^3
• 极化性: 41.58258 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 7