N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 391048
• 分子式: C14H14N6OS2
• 平均质量: 346.43056
• 单一同位素质量: 346.0670511
• SMILES: n1(c2ncc(C(=O)NCc3nc(sc3)CSC)cc2)cnnc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H14N6OS2/c1-22-7-13-19-11(6-23-13)5-16-14(21)10-2-3-12(15-4-10)20-8-17-18-9-20/h2-4,6,8-9H,5,7H2,1H3,(H,16,21)
• InChIKey: PYELCYSFXJPPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.183766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42797104
• LogD (pH = 7.4): 0.42843133
• Log P: 0.42843726
• 摩尔折射率: 102.574 cm^3
• 极化性: 33.831818 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.34
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6