1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672356
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2nc(c[nH]2)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C17H25N7O2/c1-11(2)8-19-16(25)14-10-24(22-21-14)13-4-6-23(7-5-13)17(26)15-18-9-12(3)20-15/h9-11,13H,4-8H2,1-3H3,(H,18,20)(H,19,25)
• InChIKey: BKWKZVMKABCPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.118672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22121143
• LogD (pH = 7.4): 0.2229187
• Log P: 0.22301982
• 摩尔折射率: 108.082 cm^3
• 极化性: 36.05147 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5