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

• ChemBase编号: 587983
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-12(24)20-9-14-8-15-11-22(6-7-23(15)21-14)10-13-2-4-16(5-3-13)25-17(18)19/h2-5,8,17H,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: KXVFCYNLVSGRRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.559948 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.195251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03927625
• LogD (pH = 7.4): 1.445738
• Log P: 1.6106259
• 摩尔折射率: 99.8923 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.92