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

• ChemBase编号: 328071
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1n(c(nc1C(C)C)CSc1n(cnn1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CSc1nncn1C)C(C)C
• InChI: InChI=1S/C16H20N6OS/c1-11(2)15-18-14(9-24-16-19-17-10-21(16)3)22(20-15)12-5-7-13(23-4)8-6-12/h5-8,10-11H,9H2,1-4H3
• InChIKey: PXFHJMLPPWCCSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6876993
• LogD (pH = 7.4): 2.6878374
• Log P: 2.687839
• 摩尔折射率: 98.2699 cm^3
• 极化性: 36.688847 Å^3
• 极化表面积: 70.65 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: 0
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6