3-{3,5-dimethyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 678659
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ccc(c2ncc(cn2)C)cc1
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cc1)c1ncc(cn1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-10-20-19(21-11-12)15-4-6-16(7-5-15)23-14(3)17(13(2)22-23)8-9-18(24)25/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
• InChIKey: FWGFFRDYLPTHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{3,5-dimethyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]pyrazol-4-yl}propanoic acid
• 别名: 3-{3,5-dimethyl-1-[4-(5-methylpyrimidin-2-yl)phenyl]-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.389171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1453326
• LogD (pH = 7.4): 0.38390616
• Log P: 3.116072
• 摩尔折射率: 107.1861 cm^3
• 极化性: 37.208282 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.0
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5