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

• ChemBase编号: 679300
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn2c(c1)CN(Cc1c(n[nH]c1)C1CCCCC1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(24)15-8-14-11-21(6-7-22(14)20-15)10-13-9-18-19-16(13)12-4-2-1-3-5-12/h8-9,12H,1-7,10-11H2,(H,18,19)(H,23,24)
• InChIKey: NVRGNCVKRVZQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(3-cyclohexyl-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: 3.2133563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29060337
• LogD (pH = 7.4): -0.7829246
• Log P: -0.2819084
• 摩尔折射率: 102.3905 cm^3
• 极化性: 34.225426 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: 2.6
• LOG S: -3.82
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4