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

• ChemBase编号: 499852
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)c2c[nH]nc2C2CCCCC2)cccc1OC
• InChI: InChI=1S/C20H27N3O3/c1-25-17-10-6-9-15(19(17)26-2)11-12-21-20(24)16-13-22-23-18(16)14-7-4-3-5-8-14/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: MYJMWTRXMRXMKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.339616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2942927
• LogD (pH = 7.4): 3.2939138
• Log P: 3.2944102
• 摩尔折射率: 101.8082 cm^3
• 极化性: 38.534668 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.92
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7