1-[3-(2,4-dichloro-5-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 622380
• 分子式: C15H14Cl2FN3O2
• 平均质量: 358.1949632
• 单一同位素质量: 357.04471028
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COC)c1c(cc(c(c1)F)Cl)Cl
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(n[nH]2)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C15H14Cl2FN3O2/c1-23-7-14(22)21-3-2-13-9(6-21)15(20-19-13)8-4-12(18)11(17)5-10(8)16/h4-5H,2-3,6-7H2,1H3,(H,19,20)
• InChIKey: HSSBNQBLTNKZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dichloro-5-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[3-(2,4-dichloro-5-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
• 别名: 3-(2,4-dichloro-5-fluorophenyl)-5-(methoxyacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.670033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3866096
• LogD (pH = 7.4): 2.3866537
• Log P: 2.3866546
• 摩尔折射率: 86.9004 cm^3
• 极化性: 33.843018 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.32
• LOG S: -3.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3