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

• ChemBase编号: 452965
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(O)cccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C20H24N4O2S/c1-23(14-16-8-6-7-11-18(16)25)15-19-21-22-20(24(19)2)27-13-12-26-17-9-4-3-5-10-17/h3-11,25H,12-15H2,1-2H3
• InChIKey: LZEFHCKJZRESEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.742342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0083134
• LogD (pH = 7.4): 3.1439347
• Log P: 3.2503026
• 摩尔折射率: 111.5765 cm^3
• 极化性: 42.295204 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 1.62
• LOG S: -3.98
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9