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

• ChemBase编号: 507614
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nn2c(c1)CN(Cc1n(ncc1)c1ccccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)16-10-15-12-20(8-9-21(15)19-16)11-14-6-7-18-22(14)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,23,24)
• InChIKey: DLPPVGMQCFPTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1417997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.804365
• LogD (pH = 7.4): -1.4247419
• Log P: -0.7824276
• 摩尔折射率: 101.1486 cm^3
• 极化性: 34.227524 Å^3
• 极化表面积: 76.18 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: 2.21
• LOG S: -3.45
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4