4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 555919
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(C2CN(Cc3c(n[nH]c3)C(=O)O)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-8-3-9(2)18(16-8)11-6-17(7-11)5-10-4-14-15-12(10)13(19)20/h3-4,11H,5-7H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: AOBYDFNJKKMXMQ-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]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0722067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9479786
• LogD (pH = 7.4): -2.6123881
• Log P: -1.9181273
• 摩尔折射率: 85.6071 cm^3
• 极化性: 27.539867 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.02
• LOG S: -2.54
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4