2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 322711
• 分子式: C16H18ClN5OS
• 平均质量: 363.86502
• 单一同位素质量: 363.0920589
• SMILES: n1(c(nc(n1)CCSC)CCc1cc(no1)Cl)c1nc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)CCc1onc(c1)Cl)c1cccc(n1)C
• InChI: InChI=1S/C16H18ClN5OS/c1-11-4-3-5-15(18-11)22-16(19-14(20-22)8-9-24-2)7-6-12-10-13(17)21-23-12/h3-5,10H,6-9H2,1-2H3
• InChIKey: QRVASQTZOTYMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8865304
• LogD (pH = 7.4): 3.8868704
• Log P: 3.8868747
• 摩尔折射率: 99.1507 cm^3
• 极化性: 36.337223 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7