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

• ChemBase编号: 378686
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1oc(cc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(2)14-28-21-23-22-20(13-24(4)12-19-10-9-16(3)27-19)25(21)17-7-6-8-18(11-17)26-5/h6-11,15H,12-14H2,1-5H3
• InChIKey: GECRSFXCLCXOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4535341
• LogD (pH = 7.4): 4.0532913
• Log P: 4.070124
• 摩尔折射率: 126.7343 cm^3
• 极化性: 44.760666 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.81
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7