5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 756420
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H16FN5O/c20-14-3-1-2-13(9-14)19-15-11-25(7-6-16(15)21-22-19)10-12-4-5-17-18(8-12)24-26-23-17/h1-5,8-9H,6-7,10-11H2,(H,21,22)
• InChIKey: PVCKROJOGYGKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 5-{[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 14.334186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1785482
• LogD (pH = 7.4): 2.828407
• Log P: 3.200288
• 摩尔折射率: 97.2556 cm^3
• 极化性: 38.04706 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.8
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3