5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 428727
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(noc2CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H16F2N4O2/c1-10-7-15(23(2)21-10)18(25)24-6-5-16-12(9-24)17(22-26-16)11-3-4-13(19)14(20)8-11/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: BYSPMHDEQBRDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,3-dimethylpyrazole
• 别名: 3-(3,4-difluorophenyl)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 1.8890362
• LogD (pH = 7.4): 1.8891543
• Log P: 1.8891559
• 摩尔折射率: 102.8513 cm^3
• 极化性: 34.234463 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -5.05
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2