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

• ChemBase编号: 590407
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(c(n(nc1C)C)C)CN(C(c1c(cc(cc1)F)F)C(=O)O)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C16H19F2N3O2/c1-9-13(10(2)21(4)19-9)8-20(3)15(16(22)23)12-6-5-11(17)7-14(12)18/h5-7,15H,8H2,1-4H3,(H,22,23)
• InChIKey: MBHYGYDQJMSIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1336229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31662768
• LogD (pH = 7.4): -0.5367393
• Log P: -0.31628755
• 摩尔折射率: 94.1206 cm^3
• 极化性: 30.845901 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.16
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5