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

• ChemBase编号: 823580
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: c1(c([nH]nc1C)C)CCN(C(c1cc(c(cc1)F)CO)C(=O)O)C
• Canonical SMILES: OCc1cc(ccc1F)C(N(CCc1c(C)n[nH]c1C)C)C(=O)O
• InChI: InChI=1S/C17H22FN3O3/c1-10-14(11(2)20-19-10)6-7-21(3)16(17(23)24)12-4-5-15(18)13(8-12)9-22/h4-5,8,16,22H,6-7,9H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: NOMIFFKIEKMGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2597914
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1030315
• LogD (pH = 7.4): -1.1054353
• Log P: -1.102383
• 摩尔折射率: 90.2591 cm^3
• 极化性: 33.590816 Å^3
• 极化表面积: 89.45 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: 1.82
• LOG S: -5.27
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 7