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

• ChemBase编号: 857154
• 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(c(F)ccc2)F)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H17F2N3O2/c21-16-8-4-7-14(19(16)22)20(26)25-10-9-17-15(11-25)18(24-23-17)12-27-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,23,24)
• InChIKey: WZSAHDGPICAQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluorobenzoyl)-3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,3-difluorobenzoyl)-3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,3-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: 35.854645 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: 2.95
• LOG S: -4.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4