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

• ChemBase编号: 332422
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)n[nH]c1C)C)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C18H28N6O/c1-13-16(14(2)20-19-13)11-23(3)18(25)17-12-24(22-21-17)10-9-15-7-5-4-6-8-15/h12,15H,4-11H2,1-3H3,(H,19,20)
• InChIKey: BIKYTXJCLGOQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5417414
• LogD (pH = 7.4): 2.544524
• Log P: 2.5445595
• 摩尔折射率: 110.2824 cm^3
• 极化性: 36.652084 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6