2-methoxy-5-{1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 771068
• 分子式: C12H13N7OS
• 平均质量: 303.34292
• 单一同位素质量: 303.09022907
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCSc1ncn[nH]1
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C12H13N7OS/c1-20-11-3-2-9(6-13-11)10-7-19(18-16-10)4-5-21-12-14-8-15-17-12/h2-3,6-8H,4-5H2,1H3,(H,14,15,17)
• InChIKey: DFRPIWXMZRXPAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.405391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7392452
• LogD (pH = 7.4): 1.4566041
• Log P: 1.7445865
• 摩尔折射率: 92.0883 cm^3
• 极化性: 31.049482 Å^3
• 极化表面积: 94.4 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: 0.97
• LOG S: -2.24
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6