6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 567249
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1(C2CN(C2)Cc2nc(C(=O)O)ccc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H18N4O2/c1-10-6-11(2)19(17-10)13-8-18(9-13)7-12-4-3-5-14(16-12)15(20)21/h3-6,13H,7-9H2,1-2H3,(H,20,21)
• InChIKey: UYCMUZQWLWYDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4186313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8605412
• LogD (pH = 7.4): -2.0354035
• Log P: -0.7153413
• 摩尔折射率: 89.2406 cm^3
• 极化性: 29.787998 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4