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

• ChemBase编号: 577244
• 分子式: C17H25F3N4O
• 平均质量: 358.4018096
• 单一同位素质量: 358.1980461
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)7-6-16(25)21-11-13-10-15-12-23(8-9-24(15)22-13)14-4-2-1-3-5-14/h10,14H,1-9,11-12H2,(H,21,25)
• InChIKey: WEVKGGQTUBRYRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05786643
• LogD (pH = 7.4): 1.7668371
• Log P: 2.2516024
• 摩尔折射率: 99.833 cm^3
• 极化性: 33.401497 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: 1.51
• LOG S: -3.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6