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

• ChemBase编号: 330095
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1nc(cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1ccn(n1)CC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C20H23N5O3/c1-24-19(11-16(22-24)13-4-5-13)21-20(26)12-25-9-8-15(23-25)14-6-7-17(27-2)18(10-14)28-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,26)
• InChIKey: KGGMOQCUGZEAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4589765
• LogD (pH = 7.4): 2.459435
• Log P: 2.4594417
• 摩尔折射率: 127.1613 cm^3
• 极化性: 40.88051 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.89
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7