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

• ChemBase编号: 760032
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(OC)(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,24-3)16(23)22-7-6-14-11(9-22)15(21-20-14)10-4-5-12(18)13(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,20,21)
• InChIKey: WLSTXUXPOAYSOX-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxy-2-methylpropan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(2-methoxy-2-methylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.322712
• LogD (pH = 7.4): 2.322796
• Log P: 2.3227973
• 摩尔折射率: 86.7144 cm^3
• 极化性: 33.342693 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: 2.08
• LOG S: -3.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3