N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 474594
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H14N6O2S/c1-23-9-12-16-13(22-18-12)7-15-14(21)11-8-20(19-17-11)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3,(H,15,21)
• InChIKey: CDKBURDMZMVDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.187541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6409037
• LogD (pH = 7.4): 1.6408398
• Log P: 1.6409045
• 摩尔折射率: 88.0401 cm^3
• 极化性: 32.712902 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6