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

• ChemBase编号: 381889
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)CCc1scnc1C
• InChI: InChI=1S/C17H24N4OS/c1-12-15(23-11-18-12)8-9-21(2)17(22)14-10-19-20-16(14)13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H,19,20)
• InChIKey: LYESMFCTXSEBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.220873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7555926
• LogD (pH = 7.4): 2.7559607
• Log P: 2.7560313
• 摩尔折射率: 93.4729 cm^3
• 极化性: 34.887505 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5