2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 611400
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: c1(c(n(nc1C)C)C)CN(C(c1cc(c(cc1)F)CO)C(=O)O)C
• Canonical SMILES: OCc1cc(ccc1F)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C17H22FN3O3/c1-10-14(11(2)21(4)19-10)8-20(3)16(17(23)24)12-5-6-15(18)13(7-12)9-22/h5-7,16,22H,8-9H2,1-4H3,(H,23,24)
• InChIKey: AYBIMINODWSWNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2198397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2592801
• LogD (pH = 7.4): -1.3023419
• Log P: -1.2595441
• 摩尔折射率: 100.7201 cm^3
• 极化性: 33.58531 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.16
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6