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

• ChemBase编号: 611059
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(NC(Cn1nc(cc1C)C)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-12-5-6-16(20)17(9-12)22-19(26)8-7-18(25)21-14(3)11-24-15(4)10-13(2)23-24/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: XRADGFQAZDXFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.958094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.082801
• LogD (pH = 7.4): 2.0857143
• Log P: 2.0857632
• 摩尔折射率: 110.9432 cm^3
• 极化性: 37.010117 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7