2-methyl-4-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}methyl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 769790
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1(nc(nc1CSCc1nc(no1)C)c1ccccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CSCc1onc(n1)C)c1ccccc1
• InChI: InChI=1S/C19H18N6OS/c1-13-10-16(8-9-20-13)25-17(11-27-12-18-21-14(2)24-26-18)22-19(23-25)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
• InChIKey: KZVGYRSEHHXSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}methyl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}methyl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
• 别名: 2-methyl-4-[5-({[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thio}methyl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8067855
• LogD (pH = 7.4): 2.6197793
• Log P: 3.2921822
• 摩尔折射率: 117.6881 cm^3
• 极化性: 40.87046 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.52
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6