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

• ChemBase编号: 710510
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(N(C(=O)c1c[nH]nc1C1CCCCC1)C)c1ccon1
• InChI: InChI=1S/C16H22N4O2/c1-11(14-8-9-22-19-14)20(2)16(21)13-10-17-18-15(13)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,17,18)
• InChIKey: QLGGYXBFQJUWLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.166534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5594385
• LogD (pH = 7.4): 2.559474
• Log P: 2.5595493
• 摩尔折射率: 84.4372 cm^3
• 极化性: 31.346092 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4