N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 839756
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1nnn(c1)CCC1NCCCC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C19H31N7O/c1-4-10-26-15(3)17(14(2)23-26)12-21-19(27)18-13-25(24-22-18)11-8-16-7-5-6-9-20-16/h13,16,20H,4-12H2,1-3H3,(H,21,27)
• InChIKey: JPXHHEUIMQAGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-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: 11.639836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7862453
• LogD (pH = 7.4): -1.3673344
• Log P: 1.2663183
• 摩尔折射率: 128.8533 cm^3
• 极化性: 39.93873 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8