2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-4-oxobutanamido]acetic acid

• ChemBase编号: 619496
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(C(C(=O)O)NC(=O)CCC(=O)c2ccc(cc2)F)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O4/c1-9-15(10(2)21-20-9)16(17(24)25)19-14(23)8-7-13(22)11-3-5-12(18)6-4-11/h3-6,16H,7-8H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: FJERIVBPJAQQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-fluorophenyl)-4-oxobutanamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[4-(4-fluorophenyl)-4-oxobutanamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(4-fluorophenyl)-4-oxobutanoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.87798
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3238946
• LogD (pH = 7.4): -2.4823618
• Log P: 0.29590198
• 摩尔折射率: 88.1605 cm^3
• 极化性: 32.87669 Å^3
• 极化表面积: 112.15 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: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 112.15 Å^2
• 可自由旋转的化学键: 7