2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2-[methyl(2-methylpropyl)amino]acetic acid

• ChemBase编号: 488867
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(n2nccc2)cc(cc1)OC)C(N(CC(C)C)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)C(N(CC(C)C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O3/c1-12(2)11-19(3)16(17(21)22)14-7-6-13(23-4)10-15(14)20-9-5-8-18-20/h5-10,12,16H,11H2,1-4H3,(H,21,22)
• InChIKey: YLVQJLOAFXRSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-2-[methyl(2-methylpropyl)amino]acetic acid
• IUPAC传统名: [4-methoxy-2-(pyrazol-1-yl)phenyl][methyl(2-methylpropyl)amino]acetic acid
• 别名: [isobutyl(methyl)amino][4-methoxy-2-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.93953013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.046198327
• LogD (pH = 7.4): 0.04578265
• Log P: 0.046259027
• 摩尔折射率: 88.9997 cm^3
• 极化性: 34.845768 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.93
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7