5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 628972
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(c3c(ccc(c3)C)C)n[nH]c1)CC2)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C19H21N5O2/c1-12-3-4-13(2)16(7-12)18-14(9-20-21-18)10-23-5-6-24-15(11-23)8-17(22-24)19(25)26/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: LDWCPSNWIGMHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1555521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5242776
• LogD (pH = 7.4): 0.034268603
• Log P: 0.5334064
• 摩尔折射率: 111.4434 cm^3
• 极化性: 38.426773 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: 2.76
• LOG S: -4.12
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4