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

• ChemBase编号: 748377
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(C(=O)N1CCCCC1)C)C2
• Canonical SMILES: O=C(C(N1CCn2c(C1)cc(n2)Cc1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C21H28N4O/c1-17(21(26)23-10-6-3-7-11-23)24-12-13-25-20(16-24)15-19(22-25)14-18-8-4-2-5-9-18/h2,4-5,8-9,15,17H,3,6-7,10-14,16H2,1H3
• InChIKey: PZQSIRDXSWFLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-1-(piperidin-1-yl)propan-1-one
• 别名: 2-benzyl-5-(1-methyl-2-oxo-2-piperidin-1-ylethyl)-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): 2.2285266
• LogD (pH = 7.4): 2.5870464
• Log P: 2.594212
• 摩尔折射率: 115.0621 cm^3
• 极化性: 39.943516 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4