2-(2,5-difluorophenyl)-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 461802
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: c1(C(C(=O)O)N(CCc2cn(nc2)C)C)c(ccc(c1)F)F
• Canonical SMILES: CN(C(c1cc(F)ccc1F)C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H17F2N3O2/c1-19(6-5-10-8-18-20(2)9-10)14(15(21)22)12-7-11(16)3-4-13(12)17/h3-4,7-9,14H,5-6H2,1-2H3,(H,21,22)
• InChIKey: CHKIUCZSZYPUJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.76752025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39522088
• LogD (pH = 7.4): -0.433013
• Log P: -0.39503142
• 摩尔折射率: 89.1344 cm^3
• 极化性: 29.102795 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: 2.05
• LOG S: -5.28
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6