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

• ChemBase编号: 705261
• 分子式: C17H15ClF2N4O
• 平均质量: 364.7770064
• 单一同位素质量: 364.09024524
• SMILES: c12c(noc1CCN(C2)CCn1ncc(c1)Cl)c1cc(c(cc1)F)F
• Canonical SMILES: Clc1cnn(c1)CCN1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H15ClF2N4O/c18-12-8-21-24(9-12)6-5-23-4-3-16-13(10-23)17(22-25-16)11-1-2-14(19)15(20)7-11/h1-2,7-9H,3-6,10H2
• InChIKey: UYQJGBICWGBYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-{2-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazole
• IUPAC传统名: 4-chloro-1-{2-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrazole
• 别名: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): 1.7719231
• LogD (pH = 7.4): 3.0488627
• Log P: 3.1624813
• 摩尔折射率: 102.3344 cm^3
• 极化性: 34.80846 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.12
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4