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

• ChemBase编号: 453882
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(cc([nH]1)C)CN(C(c1cc(c(cc1)F)C)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C15H18FN3O2/c1-9-6-11(4-5-13(9)16)14(15(20)21)19(3)8-12-7-10(2)17-18-12/h4-7,14H,8H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: CEJIQXNFFSGWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.873203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53128093
• LogD (pH = 7.4): -0.6083465
• Log P: 0.643889
• 摩尔折射率: 78.6157 cm^3
• 极化性: 29.352562 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.34
• LOG S: -5.39
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5