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

• ChemBase编号: 694558
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n1(c(nc(n1)CC(C)C)CSc1n(cnn1)C)c1cc(c(cc1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)CSc1nncn1C)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H24N6S/c1-12(2)8-16-20-17(10-25-18-21-19-11-23(18)5)24(22-16)15-7-6-13(3)14(4)9-15/h6-7,9,11-12H,8,10H2,1-5H3
• InChIKey: HTLRXPLZDLUPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethylphenyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3,4-dimethylphenyl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylpropyl)-1,2,4-triazole
• 别名: 1-(3,4-dimethylphenyl)-3-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0749035
• LogD (pH = 7.4): 4.0750437
• Log P: 4.0750456
• 摩尔折射率: 106.4642 cm^3
• 极化性: 39.537094 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.4
• LOG S: -4.7
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6