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

• ChemBase编号: 350167
• 分子式: C20H15F2N5O
• 平均质量: 379.3628064
• 单一同位素质量: 379.12446657
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2nc[nH]c2cc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)F
• InChI: InChI=1S/C20H15F2N5O/c21-12-2-3-15(22)13(8-12)19-14-9-27(6-5-16(14)25-26-19)20(28)11-1-4-17-18(7-11)24-10-23-17/h1-4,7-8,10H,5-6,9H2,(H,23,24)(H,25,26)
• InChIKey: KZQZIXRVALSSME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5415027
• LogD (pH = 7.4): 2.634437
• Log P: 2.6358213
• 摩尔折射率: 100.6348 cm^3
• 极化性: 38.940384 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.65
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2