4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 859514
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(CC(F)(F)F)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C22H27F3N4O2/c1-16(13-22(23,24)25)28-8-7-19-18(15-28)20(21(30)27-9-11-31-12-10-27)26-29(19)14-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
• InChIKey: INSPLWXEXQMTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1125754
• LogD (pH = 7.4): 2.3420548
• Log P: 2.4413936
• 摩尔折射率: 123.3092 cm^3
• 极化性: 41.526463 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5