1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 551115
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2cccc2)(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N4O/c1-20(2,26-8-3-4-9-26)19(27)25-10-7-17-14(12-25)18(24-23-17)13-5-6-15(21)16(22)11-13/h3-6,8-9,11H,7,10,12H2,1-2H3,(H,23,24)
• InChIKey: RRZQGZRXGAXIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-2-(pyrrol-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038288
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4749684
• LogD (pH = 7.4): 3.4750526
• Log P: 3.4750538
• 摩尔折射率: 99.4154 cm^3
• 极化性: 38.07037 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3