4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 527499
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1(C2CN(c3c(C(=O)O)cncn3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C13H15N5O2/c1-8-3-9(2)18(16-8)10-5-17(6-10)12-11(13(19)20)4-14-7-15-12/h3-4,7,10H,5-6H2,1-2H3,(H,19,20)
• InChIKey: ITRBBZKXRRVQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3936906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5554465
• LogD (pH = 7.4): -2.0781345
• Log P: -0.30296236
• 摩尔折射率: 85.1554 cm^3
• 极化性: 26.725449 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3