N-(propan-2-yl)-3-[5-(3,3,4,4-tetrafluorobutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 827051
• 分子式: C16H24F4N4O
• 平均质量: 364.3815728
• 单一同位素质量: 364.18862429
• SMILES: n12c(cc(n1)CCC(=O)NC(C)C)CN(CCC(C(F)F)(F)F)CC2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)CCC(C(F)F)(F)F)C
• InChI: InChI=1S/C16H24F4N4O/c1-11(2)21-14(25)4-3-12-9-13-10-23(7-8-24(13)22-12)6-5-16(19,20)15(17)18/h9,11,15H,3-8,10H2,1-2H3,(H,21,25)
• InChIKey: UZSKCORSGDXKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-3-[5-(3,3,4,4-tetrafluorobutyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-isopropyl-3-[5-(3,3,4,4-tetrafluorobutyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-isopropyl-3-[5-(3,3,4,4-tetrafluorobutyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.536999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31461287
• LogD (pH = 7.4): 1.3218358
• Log P: 1.6746098
• 摩尔折射率: 96.4639 cm^3
• 极化性: 32.125366 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8