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

• ChemBase编号: 630123
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-24(15-17-9-11-18(26-3)12-10-17)16-20-22-23-21(25(20)2)28-14-13-27-19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3
• InChIKey: GGIFXAXHDBLXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5724142
• LogD (pH = 7.4): 3.3662286
• Log P: 3.3961966
• 摩尔折射率: 116.0588 cm^3
• 极化性: 44.209286 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 9