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

• ChemBase编号: 382196
• 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)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H24N8O/c28-19(18-15-26(24-23-18)13-12-25-10-7-20-8-11-25)21-14-16-2-4-17(5-3-16)27-9-1-6-22-27/h1-6,9,15,20H,7-8,10-14H2,(H,21,28)
• InChIKey: GBIGKILQQXVRJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7437725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3733113
• LogD (pH = 7.4): -1.0507538
• Log P: 0.7734045
• 摩尔折射率: 118.6703 cm^3
• 极化性: 40.908375 Å^3
• 极化表面积: 92.9 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: 2
• Log P: 0.15
• LOG S: -3.41
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7