5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 599683
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: c12c(n[nH]c2CCN(C(=O)C2ON=C(C2)C(C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H20F2N4O2/c1-10(2)16-8-17(27-24-16)19(26)25-6-5-15-12(9-25)18(23-22-15)11-3-4-13(20)14(21)7-11/h3-4,7,10,17H,5-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: LDCBMTPMVMBFIZ-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]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-isopropyl-4,5-dihydro-1,2-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.017128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0803812
• LogD (pH = 7.4): 3.084209
• Log P: 3.084258
• 摩尔折射率: 96.0805 cm^3
• 极化性: 37.03672 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.54
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2