4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 458665
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c12c(noc1CCN(C2)Cc1c(nn(c1)CCC)C)c1cc(F)ccc1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H23FN4O/c1-3-8-25-12-16(14(2)22-25)11-24-9-7-19-18(13-24)20(23-26-19)15-5-4-6-17(21)10-15/h4-6,10,12H,3,7-9,11,13H2,1-2H3
• InChIKey: NQYAIKUFNGZKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1-propylpyrazole
• 别名: 3-(3-fluorophenyl)-5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5028851
• LogD (pH = 7.4): 3.0727212
• Log P: 3.3491874
• 摩尔折射率: 111.7009 cm^3
• 极化性: 38.59796 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 3.44
• LOG S: -4.37
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3