N-cyclohexyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 627243
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H24N4OS/c1-13-19-15(12-23-13)8-17(22)21(16-6-4-3-5-7-16)11-14-9-18-20(2)10-14/h9-10,12,16H,3-8,11H2,1-2H3
• InChIKey: OUBILRUJYRHXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3692775
• LogD (pH = 7.4): 2.370697
• Log P: 2.3707151
• 摩尔折射率: 102.7885 cm^3
• 极化性: 35.09115 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5