1-ethyl-3-methyl-N-(5-methyl-2-pentanamidophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 338828
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)C)CC)C(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1cc(nn1CC)C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-7-8-18(24)20-15-10-9-13(3)11-16(15)21-19(25)17-12-14(4)22-23(17)6-2/h9-12H,5-8H2,1-4H3,(H,20,24)(H,21,25)
• InChIKey: XFLNKVGVHVVGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-(5-methyl-2-pentanamidophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-methyl-N-(5-methyl-2-pentanamidophenyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-[5-methyl-2-(pentanoylamino)phenyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9526205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2419057
• LogD (pH = 7.4): 3.241973
• Log P: 3.2419748
• 摩尔折射率: 113.4456 cm^3
• 极化性: 37.288597 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7