N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 501547
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(CC(=O)N(Cc2c(cc(cc2)OC)OC)C2CCCC2)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CN(C(=O)Cc1c(C)n[nH]c1C)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-14-19(15(2)23-22-14)12-21(25)24(17-7-5-6-8-17)13-16-9-10-18(26-3)11-20(16)27-4/h9-11,17H,5-8,12-13H2,1-4H3,(H,22,23)
• InChIKey: ZHAXPRMRDIJTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• 别名: N-cyclopentyl-N-(2,4-dimethoxybenzyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.647273
• LogD (pH = 7.4): 2.6503127
• Log P: 2.6503515
• 摩尔折射率: 106.362 cm^3
• 极化性: 40.499016 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7