N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 745062
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-7-10-24-12-16(14(3)23-24)18(25)21-15-8-9-17(13(2)11-15)22-19(26)20(4,5)6/h8-9,11-12H,7,10H2,1-6H3,(H,21,25)(H,22,26)
• InChIKey: QOGWUTHPGVZUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.057636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0542345
• LogD (pH = 7.4): 4.054357
• Log P: 4.0543594
• 摩尔折射率: 117.9656 cm^3
• 极化性: 39.126213 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6