1-methyl-N-(3-methyl-4-pentanamidophenyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 758327
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)CCC)C)C(=O)Nc1cc(c(NC(=O)CCCC)cc1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1cc(nn1C)CCC
• InChI: InChI=1S/C20H28N4O2/c1-5-7-9-19(25)22-17-11-10-15(12-14(17)3)21-20(26)18-13-16(8-6-2)23-24(18)4/h10-13H,5-9H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: BHZGXXUDQVOLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-methyl-4-pentanamidophenyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(3-methyl-4-pentanamidophenyl)-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[3-methyl-4-(pentanoylamino)phenyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.836917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.030216
• LogD (pH = 7.4): 4.0302706
• Log P: 4.0302715
• 摩尔折射率: 117.9249 cm^3
• 极化性: 39.1277 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8