N-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase编号: 484988
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)NC(=O)C(C)(C)C)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-12-11-15(7-8-16(12)22-19(26)20(4,5)6)21-18(25)10-9-17-13(2)14(3)23-24-17/h7-8,11H,9-10H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: YJSLNUBABBZRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanamido]-2-methylphenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]amino}-2-methylphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 3.7523184
• LogD (pH = 7.4): 3.7535858
• Log P: 3.753602
• 摩尔折射率: 107.2021 cm^3
• 极化性: 39.144806 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.95806
• 质子受体: 3

Provided by Chembridge

• 质子供体: 3
• Log P: 1.67
• LOG S: -3.23
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3