3-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 339393
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc(nn1c1cnccc1)C1CCOCC1)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)c1nc(nn1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C18H20N4O2S/c1-25-12-15-4-5-16(24-15)18-20-17(13-6-9-23-10-7-13)21-22(18)14-3-2-8-19-11-14/h2-5,8,11,13H,6-7,9-10,12H2,1H3
• InChIKey: GBFFPNMOKZKGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 3-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-(oxan-4-yl)-1,2,4-triazol-1-yl)pyridine
• 别名: 3-[5-{5-[(methylthio)methyl]-2-furyl}-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.48849
• LogD (pH = 7.4): 2.565545
• Log P: 2.5666447
• 摩尔折射率: 109.8315 cm^3
• 极化性: 38.610317 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.36
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5