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

• ChemBase编号: 483392
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(on1)CC(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H21F2N5O/c1-11(2)7-18-22-17(25-27-18)10-26-6-5-16-13(9-26)19(24-23-16)12-3-4-14(20)15(21)8-12/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: NNZSCLLQBRXYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 3-(3,4-difluorophenyl)-5-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6565368
• LogD (pH = 7.4): 3.8551803
• Log P: 3.8584034
• 摩尔折射率: 99.7392 cm^3
• 极化性: 37.503975 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.64
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5