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

• ChemBase编号: 730001
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n12c(cc(n1)CNC(=O)CC1CCCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CC1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-15(2)13-22-8-9-23-18(14-22)11-17(21-23)12-20-19(24)10-16-6-4-3-5-7-16/h11,15-16H,3-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: ZRHPMCANOULSAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.690519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1557472
• LogD (pH = 7.4): 1.9240423
• Log P: 2.6634727
• 摩尔折射率: 108.3291 cm^3
• 极化性: 37.790936 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6