2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluoro-2-methoxyphenyl)acetic acid

• ChemBase编号: 563479
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(CN(C(c2c(cc(cc2)F)OC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: COc1cc(F)ccc1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O
• InChI: InChI=1S/C16H20FN3O3/c1-9-13(10(2)19-18-9)8-20(3)15(16(21)22)12-6-5-11(17)7-14(12)23-4/h5-7,15H,8H2,1-4H3,(H,18,19)(H,21,22)
• InChIKey: PQIRVUQLENZDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1092715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7621547
• LogD (pH = 7.4): -0.89210266
• Log P: -0.7641146
• 摩尔折射率: 85.1514 cm^3
• 极化性: 31.893019 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -6.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6