2-methyl-6-{3-[2-(methylsulfanyl)ethyl]-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 473873
• 分子式: C17H19N5S2
• 平均质量: 357.49626
• 单一同位素质量: 357.10818763
• SMILES: n1(c(nc(n1)CCSC)CSc1ncccc1)c1nc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)CSc1ccccn1)c1cccc(n1)C
• InChI: InChI=1S/C17H19N5S2/c1-13-6-5-7-15(19-13)22-16(20-14(21-22)9-11-23-2)12-24-17-8-3-4-10-18-17/h3-8,10H,9,11-12H2,1-2H3
• InChIKey: QJFXAQBWPIVAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[2-(methylsulfanyl)ethyl]-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-methyl-6-{3-[2-(methylsulfanyl)ethyl]-5-[(pyridin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-methyl-6-{3-[2-(methylthio)ethyl]-5-[(pyridin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.9970932
• LogD (pH = 7.4): 4.000224
• Log P: 4.000264
• 摩尔折射率: 103.0502 cm^3
• 极化性: 38.821762 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4