1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,4,6-trifluorophenyl)ethan-1-one

• ChemBase编号: 549653
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)Cc1c(cc(cc1F)F)F)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)Cc1c(F)cc(cc1F)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H29F3N4O3/c1-15(2)3-6-31-21-4-5-30(22(32)13-17-19(26)11-16(25)12-20(17)27)14-18(21)23(28-31)24(33)29-7-9-34-10-8-29/h11-12,15H,3-10,13-14H2,1-2H3
• InChIKey: RDNZUVLYGZXKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,4,6-trifluorophenyl)ethan-1-one
• IUPAC传统名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,4,6-trifluorophenyl)ethanone
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[(2,4,6-trifluorophenyl)acetyl]-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): 2.6392906
• LogD (pH = 7.4): 2.6392913
• Log P: 2.6392913
• 摩尔折射率: 132.4404 cm^3
• 极化性: 44.919964 Å^3
• 极化表面积: 67.67 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: 3.82
• LOG S: -5.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5