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

• ChemBase编号: 563220
• 分子式: C24H31F3N4O2
• 平均质量: 464.5237496
• 单一同位素质量: 464.23991091
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(F)(F)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H31F3N4O2/c1-17(2)7-10-31-21-8-9-29(15-18-3-5-19(6-4-18)24(25,26)27)16-20(21)22(28-31)23(32)30-11-13-33-14-12-30/h3-6,17H,7-16H2,1-2H3
• InChIKey: XBHFXMCZVRKNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[4-(trifluoromethyl)benzyl]-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): 2.315804
• LogD (pH = 7.4): 3.627092
• Log P: 3.7522728
• 摩尔折射率: 133.3844 cm^3
• 极化性: 45.157143 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5