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

• ChemBase编号: 731618
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C18H27N5OS/c1-14-17(25-13-19-14)9-10-22(2)18(24)16-12-23(21-20-16)11-8-15-6-4-3-5-7-15/h12-13,15H,3-11H2,1-2H3
• InChIKey: QKDNXHNWKLHGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1203797
• LogD (pH = 7.4): 3.1207035
• Log P: 3.1207078
• 摩尔折射率: 111.3032 cm^3
• 极化性: 37.710186 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7