4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase编号: 589010
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: n1(nc(nc1CSC)c1ccc(C(=O)N)cc1)c1ncccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccn1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H15N5OS/c1-23-10-14-19-16(12-7-5-11(6-8-12)15(17)22)20-21(14)13-4-2-3-9-18-13/h2-9H,10H2,1H3,(H2,17,22)
• InChIKey: VYTBNCFRMXHRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC传统名: 4-{5-[(methylsulfanyl)methyl]-1-(pyridin-2-yl)-1,2,4-triazol-3-yl}benzamide
• 别名: 4-{5-[(methylthio)methyl]-1-pyridin-2-yl-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.902593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6100507
• LogD (pH = 7.4): 2.61008
• Log P: 2.6100802
• 摩尔折射率: 103.1608 cm^3
• 极化性: 34.805946 Å^3
• 极化表面积: 86.69 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: 1
• Log P: 2.13
• LOG S: -3.39
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5