1-[1-benzyl-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: 719091
• 分子式: C26H25F3N4O3
• 平均质量: 498.4969096
• 单一同位素质量: 498.18787534
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1c(cc(cc1F)F)F)C(=O)N1CCOCC1
• Canonical SMILES: Fc1cc(F)c(c(c1)F)CC(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H25F3N4O3/c27-18-12-21(28)19(22(29)13-18)14-24(34)32-7-6-23-20(16-32)25(26(35)31-8-10-36-11-9-31)30-33(23)15-17-4-2-1-3-5-17/h1-5,12-13H,6-11,14-16H2
• InChIKey: BLBGSBZGRSVNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-benzyl-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-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(2,4,6-trifluorophenyl)ethanone
• 别名: 1-benzyl-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): 2.7528455
• LogD (pH = 7.4): 2.7528462
• Log P: 2.7528462
• 摩尔折射率: 138.6308 cm^3
• 极化性: 47.100636 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5