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

• ChemBase编号: 534160
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: n12c(cc(n1)CNC(=O)Cc1c(cc(cc1)F)F)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-13(2)11-24-5-6-25-17(12-24)9-16(23-25)10-22-19(26)7-14-3-4-15(20)8-18(14)21/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,22,26)
• InChIKey: WTDJIEGZTFJIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-difluorophenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide
• 别名: 2-(2,4-difluorophenyl)-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: 12.528346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.02661172
• LogD (pH = 7.4): 1.7416787
• Log P: 2.4811127
• 摩尔折射率: 107.7065 cm^3
• 极化性: 36.429806 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: 1.44
• LOG S: -3.07
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6