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

• ChemBase编号: 658218
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c1(C(C(=O)O)N(CCCc2c([nH]nc2C)C)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(CCCc1c(C)n[nH]c1C)C)C(=O)O)F
• InChI: InChI=1S/C18H24FN3O3/c1-11-14(12(2)21-20-11)6-5-9-22(3)17(18(23)24)15-10-13(19)7-8-16(15)25-4/h7-8,10,17H,5-6,9H2,1-4H3,(H,20,21)(H,23,24)
• InChIKey: WMOGXVOPJILAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2703801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04853205
• LogD (pH = 7.4): -0.058928512
• Log P: -0.04691543
• 摩尔折射率: 94.5074 cm^3
• 极化性: 35.482452 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -4.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8