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

• ChemBase编号: 393736
• 分子式: C18H19FN4O3S
• 平均质量: 390.4318632
• 单一同位素质量: 390.11618971
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C18H19FN4O3S/c1-11-18(12(2)22(3)20-11)27(24,25)23-9-8-16-14(10-23)17(21-26-16)13-6-4-5-7-15(13)19/h4-7H,8-10H2,1-3H3
• InChIKey: YGJRENCGSYXMEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7812717
• LogD (pH = 7.4): 1.781403
• Log P: 1.7814046
• 摩尔折射率: 110.9866 cm^3
• 极化性: 38.75117 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2