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

• ChemBase编号: 385999
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H25N7O/c28-20(19-15-26(25-24-19)11-9-17-6-4-5-10-21-17)22-12-16-13-23-27(14-16)18-7-2-1-3-8-18/h1-3,7-8,13-15,17,21H,4-6,9-12H2,(H,22,28)
• InChIKey: QPWFMNSCLNPRLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.627347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3366448
• LogD (pH = 7.4): -0.91957
• Log P: 1.7118057
• 摩尔折射率: 119.2978 cm^3
• 极化性: 41.220985 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.99
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7