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

• ChemBase编号: 408385
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1n(c(cc1C)C)CCCN(C(c1cc(c(cc1)F)C)C(=O)O)C
• Canonical SMILES: Cc1cc(n(n1)CCCN(C(c1ccc(c(c1)C)F)C(=O)O)C)C
• InChI: InChI=1S/C18H24FN3O2/c1-12-10-15(6-7-16(12)19)17(18(23)24)21(4)8-5-9-22-14(3)11-13(2)20-22/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,23,24)
• InChIKey: HDICOQAVEIDYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3156221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14783545
• LogD (pH = 7.4): 0.14858346
• Log P: 0.14985134
• 摩尔折射率: 103.2872 cm^3
• 极化性: 34.69994 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -5.03
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7