7-methyl-N-(3-methyl-4-pentanamidophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 382456
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C20H23N5O2/c1-4-5-6-19(26)24-17-8-7-15(11-13(17)2)23-20(27)16-12-21-18-9-10-22-25(18)14(16)3/h7-12H,4-6H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: RCJXXTVKOOMLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-(3-methyl-4-pentanamidophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-(3-methyl-4-pentanamidophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[3-methyl-4-(pentanoylamino)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2851849
• LogD (pH = 7.4): 3.2852218
• Log P: 3.2852237
• 摩尔折射率: 118.1899 cm^3
• 极化性: 38.938835 Å^3
• 极化表面积: 88.39 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: 2
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 6