1-cyclohexyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 668453
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c1-24(12-16-14-27-19(21-16)15-8-4-2-5-9-15)20(26)18-13-25(23-22-18)17-10-6-3-7-11-17/h2,4-5,8-9,13-14,17H,3,6-7,10-12H2,1H3
• InChIKey: KTINOHHANCIQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-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): 3.9927435
• LogD (pH = 7.4): 3.99285
• Log P: 3.9928513
• 摩尔折射率: 127.2328 cm^3
• 极化性: 40.672794 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.05
• LOG S: -5.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5