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

• ChemBase编号: 583285
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: c12c(noc1CCN(C2)Cc1c(n(nc1)CC=C)C)c1cc(c(cc1)F)F
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N4O/c1-3-7-26-13(2)15(10-23-26)11-25-8-6-19-16(12-25)20(24-27-19)14-4-5-17(21)18(22)9-14/h3-5,9-10H,1,6-8,11-12H2,2H3
• InChIKey: DZSUNOBCLPJCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC传统名: 4-{[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1-(prop-2-en-1-yl)pyrazole
• 别名: 5-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(3,4-difluorophenyl)-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): 1.6292493
• LogD (pH = 7.4): 3.1652699
• Log P: 3.412
• 摩尔折射率: 112.3656 cm^3
• 极化性: 38.10831 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5