N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 570928
• 分子式: C17H16N4OS2
• 平均质量: 356.46514
• 单一同位素质量: 356.07655315
• SMILES: n1nc(c(s1)CNC(=O)c1ccc(CSc2ncccc2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CSc1ccccn1)NCc1snnc1C
• InChI: InChI=1S/C17H16N4OS2/c1-12-15(24-21-20-12)10-19-17(22)14-7-5-13(6-8-14)11-23-16-4-2-3-9-18-16/h2-9H,10-11H2,1H3,(H,19,22)
• InChIKey: VVYDGTJDPMUHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.626725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2470522
• LogD (pH = 7.4): 3.2502391
• Log P: 3.25028
• 摩尔折射率: 98.8966 cm^3
• 极化性: 36.88786 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6