1-[(3-methoxyphenyl)methyl]-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 826461
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: n1c([nH]nc1C)SCc1n(ncn1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H16N6OS/c1-10-17-14(19-18-10)22-8-13-15-9-16-20(13)7-11-4-3-5-12(6-11)21-2/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: XYFNEPHQZQSBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-{[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.317272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.188767
• LogD (pH = 7.4): 2.1413496
• Log P: 2.1894748
• 摩尔折射率: 99.0166 cm^3
• 极化性: 32.345337 Å^3
• 极化表面积: 81.51 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: 1.61
• LOG S: -2.88
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6