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

• ChemBase编号: 858565
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1Cc2c(noc2CC1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C21H24F2N4O/c1-12(2)27-14(4)16(13(3)24-27)10-26-8-7-20-17(11-26)21(25-28-20)15-5-6-18(22)19(23)9-15/h5-6,9,12H,7-8,10-11H2,1-4H3
• InChIKey: WRBVYIKZNGLSIP-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}-3,5-dimethyl-1-(propan-2-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}-1-isopropyl-3,5-dimethylpyrazole
• 别名: 3-(3,4-difluorophenyl)-5-[(1-isopropyl-3,5-dimethyl-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): 1.6556647
• LogD (pH = 7.4): 3.2661803
• Log P: 3.5855033
• 摩尔折射率: 116.9618 cm^3
• 极化性: 40.033348 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.16
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3