N-cyclohexyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}butanamide

• ChemBase编号: 607465
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12n(nc(c1)C)CCN(C2)C(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(N1CCn2c(C1)cc(n2)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H28N4O/c1-3-16(17(22)18-14-7-5-4-6-8-14)20-9-10-21-15(12-20)11-13(2)19-21/h11,14,16H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: ROUMJPYTDYJFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}butanamide
• IUPAC传统名: N-cyclohexyl-2-{2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}butanamide
• 别名: N-cyclohexyl-2-(2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.4419985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5666716
• LogD (pH = 7.4): 1.9981014
• Log P: 2.007623
• 摩尔折射率: 98.8397 cm^3
• 极化性: 34.030872 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.5
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4