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

• ChemBase编号: 846671
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)OC)OC)C2CCCC2)[nH]nc(c1C)CC
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1[nH]nc(c1C)CC)C1CCCC1)OC
• InChI: InChI=1S/C21H29N3O3/c1-5-18-14(2)20(23-22-18)21(25)24(16-8-6-7-9-16)13-15-12-17(26-3)10-11-19(15)27-4/h10-12,16H,5-9,13H2,1-4H3,(H,22,23)
• InChIKey: PNWMRHJONZCDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.604471
• LogD (pH = 7.4): 3.6045594
• Log P: 3.6045833
• 摩尔折射率: 106.7065 cm^3
• 极化性: 40.29482 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: 4.03
• LOG S: -5.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7