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

• ChemBase编号: 749072
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1c(C)cccc1)CC2)C(=O)O
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CN1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O2/c1-13-4-2-3-5-16(13)18-20-9-14(10-21-18)11-23-6-7-24-15(12-23)8-17(22-24)19(25)26/h2-5,8-10H,6-7,11-12H2,1H3,(H,25,26)
• InChIKey: OEVHMFMVQBFRPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.129742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3227958
• LogD (pH = 7.4): -0.7292384
• Log P: -0.31645977
• 摩尔折射率: 120.026 cm^3
• 极化性: 37.397022 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4