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

• ChemBase编号: 793025
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C1CCN(C(=O)C)CC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-16(26)23-9-7-18(8-10-23)21(27)24-11-12-25-20(15-24)14-19(22-25)13-17-5-3-2-4-6-17/h2-6,14,18H,7-13,15H2,1H3
• InChIKey: DSAQTDHFDHKMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9968206
• LogD (pH = 7.4): 0.99709976
• Log P: 0.99710333
• 摩尔折射率: 114.9947 cm^3
• 极化性: 39.706516 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3