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

• ChemBase编号: 594431
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1(C(C(=O)O)N(CCn2nccc2)C)cc(c(cc1)F)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C15H18FN3O2/c1-11-10-12(4-5-13(11)16)14(15(20)21)18(2)8-9-19-7-3-6-17-19/h3-7,10,14H,8-9H2,1-2H3,(H,20,21)
• InChIKey: YWSHYMRVJRPKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.93918335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23805124
• LogD (pH = 7.4): -0.2505998
• Log P: -0.23826273
• 摩尔折射率: 88.6806 cm^3
• 极化性: 29.353765 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: 0.94
• LOG S: -4.2
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6