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

• ChemBase编号: 512260
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: n12c(cc(n1)CNC(=O)Cc1c(F)cccc1Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H24ClFN4O/c1-13(2)11-24-6-7-25-15(12-24)8-14(23-25)10-22-19(26)9-16-17(20)4-3-5-18(16)21/h3-5,8,13H,6-7,9-12H2,1-2H3,(H,22,26)
• InChIKey: YOTPDTJKIAEFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-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: 12.173648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43473217
• LogD (pH = 7.4): 2.203017
• Log P: 2.9424553
• 摩尔折射率: 112.2949 cm^3
• 极化性: 38.627087 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: 1.5
• LOG S: -3.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6