2-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 338198
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-13-9-18-8-4-5-10-24(18)21(27)20-14-19-16-23(11-12-25(19)22-20)15-17-6-2-1-3-7-17/h1-3,6-7,14,18,26H,4-5,8-13,15-16H2
• InChIKey: QBOIYHUMKIMDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-2-yl)ethanol
• 别名: 2-{1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperidin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.923278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2155172
• LogD (pH = 7.4): 1.7649559
• Log P: 1.7792857
• 摩尔折射率: 117.4949 cm^3
• 极化性: 40.432987 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5