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

• ChemBase编号: 425680
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)Cc1ccccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-19(25)18-12-17-14-22(10-11-23(17)20-18)16-6-8-21(9-7-16)13-15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,24,25)
• InChIKey: HPBRVFYPYGGKTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1080997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1426264
• LogD (pH = 7.4): -0.8560623
• Log P: -0.86048967
• 摩尔折射率: 108.3605 cm^3
• 极化性: 37.153206 Å^3
• 极化表面积: 61.6 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: -0.09
• LOG S: -1.6
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4