2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-fluoro-2-methoxyphenyl)formamido]acetic acid

• ChemBase编号: 855399
• 分子式: C15H16FN3O4
• 平均质量: 321.3036432
• 单一同位素质量: 321.11248423
• SMILES: c1(C(NC(=O)c2c(ccc(c2)F)OC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)F
• InChI: InChI=1S/C15H16FN3O4/c1-7-12(8(2)19-18-7)13(15(21)22)17-14(20)10-6-9(16)4-5-11(10)23-3/h4-6,13H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: UVRLULZFDHRJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-fluoro-2-methoxyphenyl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(5-fluoro-2-methoxyphenyl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)[(5-fluoro-2-methoxybenzoyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8850362
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1947191
• LogD (pH = 7.4): -2.3627563
• Log P: 0.41847834
• 摩尔折射率: 80.5838 cm^3
• 极化性: 29.642536 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.57
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 5