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

• ChemBase编号: 529261
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(nc(nn1C(C)C)c1ccncc1)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)c1nc(nn1C(C)C)c1ccncc1
• InChI: InChI=1S/C16H18N4OS/c1-11(2)20-16(14-5-4-13(21-14)10-22-3)18-15(19-20)12-6-8-17-9-7-12/h4-9,11H,10H2,1-3H3
• InChIKey: QEOJHVTYNJANTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.213346
• LogD (pH = 7.4): 3.2144213
• Log P: 3.2144349
• 摩尔折射率: 121.5766 cm^3
• 极化性: 34.97104 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.86
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5