(2R)-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethan-1-one

• ChemBase编号: 862487
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H](c2ccccc2)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-15-7-6-13(10-16(15)22)18-14-11-25(9-8-17(14)23-24-18)20(27)19(26)12-4-2-1-3-5-12/h1-7,10,19,26H,8-9,11H2,(H,23,24)/t19-/m1/s1
• InChIKey: KXNFZMBPYQQSJY-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC传统名: (2R)-1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylethanone
• 别名: (1R)-2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 12.438874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6144845
• LogD (pH = 7.4): 2.614565
• Log P: 2.61457
• 摩尔折射率: 97.1139 cm^3
• 极化性: 37.30478 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3