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

• ChemBase编号: 342448
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c12c(n[nH]c2CCN(C(=O)C(COC)(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C18H21F2N3O2/c1-18(2,10-25-3)17(24)23-7-6-15-12(9-23)16(22-21-15)11-4-5-13(19)14(20)8-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,21,22)
• InChIKey: GYCZWSGIGXSDKO-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]-3-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-(3-methoxy-2,2-dimethylpropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6571949
• LogD (pH = 7.4): 2.6572793
• Log P: 2.6572804
• 摩尔折射率: 91.2821 cm^3
• 极化性: 35.174072 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4