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

• ChemBase编号: 360812
• 分子式: C14H15FN6S
• 平均质量: 318.3725032
• 单一同位素质量: 318.10629373
• SMILES: n1(c(nc(n1)C)CSc1n(cnn1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CSc1nncn1C)C
• InChI: InChI=1S/C14H15FN6S/c1-10-17-13(8-22-14-18-16-9-20(14)2)21(19-10)7-11-3-5-12(15)6-4-11/h3-6,9H,7-8H2,1-2H3
• InChIKey: LMDZRVMGNLEOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-methyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-methyl-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazole
• 别名: 1-(4-fluorobenzyl)-3-methyl-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): 1.9193571
• LogD (pH = 7.4): 1.9195254
• Log P: 1.9195275
• 摩尔折射率: 97.976 cm^3
• 极化性: 31.2898 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.12
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5