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

• ChemBase编号: 441255
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-23(15-17-9-5-3-6-10-17)16-19-21-22-20(24(19)2)26-14-13-25-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3
• InChIKey: OZBKEXQQCRZGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6178498
• LogD (pH = 7.4): 3.513944
• Log P: 3.5538678
• 摩尔折射率: 109.5956 cm^3
• 极化性: 41.69998 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.02
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9