5-[3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole

• ChemBase编号: 379160
• 分子式: C18H14F2N4O4
• 平均质量: 388.3249664
• 单一同位素质量: 388.09831139
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)c1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: O=C(c1ocnc1C)N1CCc2c(C1)c(n[nH]2)c1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C18H14F2N4O4/c1-9-15(26-8-21-9)17(25)24-6-5-12-11(7-24)14(23-22-12)10-3-2-4-13-16(10)28-18(19,20)27-13/h2-4,8H,5-7H2,1H3,(H,22,23)
• InChIKey: DMLUEIQQGYGZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• 别名: 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.419365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.073364
• LogD (pH = 7.4): 2.0733988
• Log P: 2.0733998
• 摩尔折射率: 90.3067 cm^3
• 极化性: 35.142902 Å^3
• 极化表面积: 93.48 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: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 2