1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 795165
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nc(cc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)Cn1ccc(n1)C
• InChI: InChI=1S/C18H16F2N4O2/c1-11-4-7-24(21-11)10-17(25)23-6-5-16-13(9-23)18(22-26-16)12-2-3-14(19)15(20)8-12/h2-4,7-8H,5-6,9-10H2,1H3
• InChIKey: BIQAOTANCFAGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 1.7886692
• LogD (pH = 7.4): 1.789544
• Log P: 1.7895551
• 摩尔折射率: 101.8022 cm^3
• 极化性: 34.50863 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.22
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3