5-(2,5-difluorobenzoyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 560151
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccc(c2)F)F)C1)COc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)F
• InChI: InChI=1S/C20H17F2N3O2/c21-13-6-7-17(22)15(10-13)20(26)25-9-8-18-16(11-25)19(24-23-18)12-27-14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,23,24)
• InChIKey: LUJARLPDTIWMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.231494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9647446
• LogD (pH = 7.4): 2.9647546
• Log P: 2.964761
• 摩尔折射率: 97.5137 cm^3
• 极化性: 35.857174 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: 3.02
• LOG S: -4.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4