N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 415869
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N(Cc2c(cc(cc2)OC)OC)C2CCCC2)c(n(nc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)c1cnn(c1C)C)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-14-18(12-21-22(14)2)20(24)23(16-7-5-6-8-16)13-15-9-10-17(25-3)11-19(15)26-4/h9-12,16H,5-8,13H2,1-4H3
• InChIKey: OACIFEMIGZZCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
• 别名: N-cyclopentyl-N-(2,4-dimethoxybenzyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.662445
• LogD (pH = 7.4): 2.6624916
• Log P: 2.662492
• 摩尔折射率: 112.9351 cm^3
• 极化性: 38.453777 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6