N-tert-butyl-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamido]-2-methylbenzamide

• ChemBase编号: 625021
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O2/c1-12-15(19(26)22-20(4,5)6)8-7-9-17(12)21-18(25)11-10-16-13(2)23-24-14(16)3/h7-9H,10-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: NGOPPKKWIMYJOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935139
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7632508
• LogD (pH = 7.4): 2.7666342
• Log P: 2.7666776
• 摩尔折射率: 106.4944 cm^3
• 极化性: 38.93921 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6