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

• ChemBase编号: 733311
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c12c(noc1CCN(C2)CCn1ncc(c1)Cl)c1cc(F)ccc1
• Canonical SMILES: Clc1cnn(c1)CCN1CCc2c(C1)c(no2)c1cccc(c1)F
• InChI: InChI=1S/C17H16ClFN4O/c18-13-9-20-23(10-13)7-6-22-5-4-16-15(11-22)17(21-24-16)12-2-1-3-14(19)8-12/h1-3,8-10H,4-7,11H2
• InChIKey: HCRXZNAIRNSWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-{2-[3-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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): 1.5232476
• LogD (pH = 7.4): 2.8780174
• Log P: 3.0197794
• 摩尔折射率: 102.118 cm^3
• 极化性: 35.082737 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: 2.82
• LOG S: -3.13
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4