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

• ChemBase编号: 624222
• 分子式: C19H15F2N5O
• 平均质量: 367.3521064
• 单一同位素质量: 367.12446657
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(ccc1F)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H15F2N5O/c20-14-3-2-12(8-15(14)21)19-13-10-26(6-5-16(13)22-23-19)9-11-1-4-17-18(7-11)25-27-24-17/h1-4,7-8H,5-6,9-10H2,(H,22,23)
• InChIKey: RLMUBZRSOHRHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 5-{[3-(3,4-difluorophenyl)-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: 14.364466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3339038
• LogD (pH = 7.4): 2.9786596
• Log P: 3.3429902
• 摩尔折射率: 97.472 cm^3
• 极化性: 37.707222 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: 3.89
• LOG S: -4.13
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3