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

• ChemBase编号: 763072
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c12c(noc2CCN(C(=O)C(n2nccc2)CC)C1)c1cc(F)ccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)F)n1cccn1
• InChI: InChI=1S/C19H19FN4O2/c1-2-16(24-9-4-8-21-24)19(25)23-10-7-17-15(12-23)18(22-26-17)13-5-3-6-14(20)11-13/h3-6,8-9,11,16H,2,7,10,12H2,1H3
• InChIKey: HLRQTRLJDSOJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 3-(3-fluorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 2.6067684
• Log P: 2.6067696
• 摩尔折射率: 106.0122 cm^3
• 极化性: 36.69905 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.606665

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.59
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0