1-(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 852188
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: n1(nc(c(c1C)C(=O)C)C)Cc1nc(c2c(ccc(c2)OC)F)oc1C
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1nc(c(c1C)C(=O)C)C)F
• InChI: InChI=1S/C19H20FN3O3/c1-10-18(12(3)24)11(2)23(22-10)9-17-13(4)26-19(21-17)15-8-14(25-5)6-7-16(15)20/h6-8H,9H2,1-5H3
• InChIKey: YSYROAKSAIBXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.321987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2463274
• LogD (pH = 7.4): 2.2468765
• Log P: 2.2468836
• 摩尔折射率: 116.8361 cm^3
• 极化性: 36.004234 Å^3
• 极化表面积: 70.15 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: 3.04
• LOG S: -4.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5