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

• ChemBase编号: 863921
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(nc(c(c1C)CNC(=O)c1nnn(c1)CCC1NCCCC1)C)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H31N7O/c1-13(2)26-15(4)17(14(3)23-26)11-21-19(27)18-12-25(24-22-18)10-8-16-7-5-6-9-20-16/h12-13,16,20H,5-11H2,1-4H3,(H,21,27)
• InChIKey: RHDMZAUYKPYDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-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: 11.639522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.892079
• LogD (pH = 7.4): -1.4732792
• Log P: 1.160316
• 摩尔折射率: 128.7481 cm^3
• 极化性: 39.938595 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: 1.06
• LOG S: -2.83
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7