N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 604621
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NCc1c(C)[nH]nc1C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-10-4-5-14(18)15(8-10)20-17(24)7-6-16(23)19-9-13-11(2)21-22-12(13)3/h4-5,8H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: LKLVGMOVPNAAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.957482
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4654366
• LogD (pH = 7.4): 1.4682171
• Log P: 1.4682643
• 摩尔折射率: 91.832 cm^3
• 极化性: 33.34318 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: 1.23
• LOG S: -2.67
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6