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

• ChemBase编号: 859062
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(C(C(=O)O)N(CCc2cn(nc2)C)C)c(c(ccc1)C)F
• Canonical SMILES: CN(C(c1cccc(c1F)C)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H20FN3O2/c1-11-5-4-6-13(14(11)17)15(16(21)22)19(2)8-7-12-9-18-20(3)10-12/h4-6,9-10,15H,7-8H2,1-3H3,(H,21,22)
• InChIKey: QATOZGOXWFNSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.96933395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.02546797
• LogD (pH = 7.4): -0.03995632
• Log P: -0.025529638
• 摩尔折射率: 93.9592 cm^3
• 极化性: 31.109951 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6