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

• ChemBase编号: 795533
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c12c(n[nH]c1CCN(C2)CC1ON=C(C1)CC)c1cc(c(cc1)F)F
• Canonical SMILES: CCC1=NOC(C1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O/c1-2-12-8-13(25-23-12)9-24-6-5-17-14(10-24)18(22-21-17)11-3-4-15(19)16(20)7-11/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: UMQAXOPKGQXFAG-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}-3-ethyl-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-ethyl-4,5-dihydro-1,2-oxazole
• 别名: 3-(3,4-difluorophenyl)-5-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.364612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2433414
• LogD (pH = 7.4): 2.903116
• Log P: 3.2893343
• 摩尔折射率: 91.7498 cm^3
• 极化性: 35.3909 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4