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

• ChemBase编号: 428439
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(CCc2cc(c(cc2)OC)OC)C2CCCCC2)n(ncc1)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2ccnn2C)C2CCCCC2)ccc1OC
• InChI: InChI=1S/C21H29N3O3/c1-23-18(11-13-22-23)21(25)24(17-7-5-4-6-8-17)14-12-16-9-10-19(26-2)20(15-16)27-3/h9-11,13,15,17H,4-8,12,14H2,1-3H3
• InChIKey: WEQTYPSBZKBZNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1161468
• LogD (pH = 7.4): 3.1161616
• Log P: 3.1161618
• 摩尔折射率: 117.0189 cm^3
• 极化性: 40.37496 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7