3-(3,4-difluorophenyl)-5-(2-methoxy-3-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 612808
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c(ccc2)C)OC)C1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-12-4-3-5-14(20(12)28-2)21(27)26-9-8-18-15(11-26)19(25-24-18)13-6-7-16(22)17(23)10-13/h3-7,10H,8-9,11H2,1-2H3,(H,24,25)
• InChIKey: SALPHXJMSODZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2-methoxy-3-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2-methoxy-3-methylbenzoyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2-methoxy-3-methylbenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7052279
• LogD (pH = 7.4): 3.705312
• Log P: 3.7053132
• 摩尔折射率: 103.2287 cm^3
• 极化性: 38.915905 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: 2.93
• LOG S: -4.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3