3-[3,5-dimethyl-1-(5-methylpyridin-2-yl)-1H-pyrazol-4-yl]propanoic acid

• ChemBase编号: 573132
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1ncc(cc1)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)c1ccc(cn1)C
• InChI: InChI=1S/C14H17N3O2/c1-9-4-6-13(15-8-9)17-11(3)12(10(2)16-17)5-7-14(18)19/h4,6,8H,5,7H2,1-3H3,(H,18,19)
• InChIKey: CMIWMKZZYNOURJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.137659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94667184
• LogD (pH = 7.4): -0.73680377
• Log P: 2.1083481
• 摩尔折射率: 73.2673 cm^3
• 极化性: 27.172707 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4