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

• ChemBase编号: 369939
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1nnn(c1)CCC1CCCCC1)C
• InChI: InChI=1S/C17H26N6O/c1-13(15-10-18-22(2)11-15)19-17(24)16-12-23(21-20-16)9-8-14-6-4-3-5-7-14/h10-14H,3-9H2,1-2H3,(H,19,24)
• InChIKey: DNOZFBCHJWYUHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.530126
• LogD (pH = 7.4): 2.530184
• Log P: 2.530203
• 摩尔折射率: 115.2793 cm^3
• 极化性: 34.89226 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.56
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6