1-(2-cyclohexylethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 420757
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-14-12-15(2)22-18(21-14)8-10-20-19(26)17-13-25(24-23-17)11-9-16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3,(H,20,26)
• InChIKey: NVOOSYKTWDTEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.431611
• LogD (pH = 7.4): 2.432341
• Log P: 2.4323692
• 摩尔折射率: 112.0145 cm^3
• 极化性: 38.05637 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.22
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7