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

• ChemBase编号: 681440
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)C(c1nccs1)C
• InChI: InChI=1S/C16H22N4OS/c1-11(15-17-8-9-22-15)20(2)16(21)13-10-18-19-14(13)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,18,19)
• InChIKey: NULUUYQAVMYQFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.162471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8452134
• LogD (pH = 7.4): 2.8454132
• Log P: 2.8454912
• 摩尔折射率: 88.0528 cm^3
• 极化性: 33.134777 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4