4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase编号: 489185
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1C(F)(F)F)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H27F3N4O2/c27-26(28,29)22-9-5-4-8-20(22)17-31-11-10-23-21(18-31)24(25(34)32-12-14-35-15-13-32)30-33(23)16-19-6-2-1-3-7-19/h1-9H,10-18H2
• InChIKey: CYZXSAQFTNNMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-[2-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.884211
• LogD (pH = 7.4): 3.821141
• Log P: 3.8658278
• 摩尔折射率: 139.5748 cm^3
• 极化性: 47.34838 Å^3
• 极化表面积: 50.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.38
• 极化表面积: 50.6 Å^2