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

• ChemBase编号: 411887
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn2c(c1)CN(Cc1cc(Cn3nccc3)ccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(25)17-10-16-13-21(7-8-23(16)20-17)11-14-3-1-4-15(9-14)12-22-6-2-5-19-22/h1-6,9-10H,7-8,11-13H2,(H,24,25)
• InChIKey: BAWIXFSLOXDULN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1587033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.699026
• LogD (pH = 7.4): -1.1034625
• Log P: -0.6944548
• 摩尔折射率: 116.4254 cm^3
• 极化性: 35.321014 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.41
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5