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

• ChemBase编号: 446031
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(O)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C(O)C
• InChI: InChI=1S/C15H15F2N3O2/c1-8(21)15(22)20-5-4-13-10(7-20)14(19-18-13)9-2-3-11(16)12(17)6-9/h2-3,6,8,21H,4-5,7H2,1H3,(H,18,19)
• InChIKey: IQURYYGMKKZROY-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-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxypropan-1-one
• 别名: 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-2-propanol

理论计算性质

JChem

• 极化性: 29.615763 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.368861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2468195
• LogD (pH = 7.4): 1.2469033
• Log P: 1.2469049
• 摩尔折射率: 77.2499 cm^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.37