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

• ChemBase编号: 682596
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(cc(cc1)OC)O)C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C21H26N4O3S/c1-24(14-16-9-10-18(27-3)13-19(16)26)15-20-22-23-21(25(20)2)29-12-11-28-17-7-5-4-6-8-17/h4-10,13,26H,11-12,14-15H2,1-3H3
• InChIKey: VPDFTIAZLGONOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• 别名: 5-methoxy-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: 8.700442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9587259
• LogD (pH = 7.4): 3.003051
• Log P: 3.0926313
• 摩尔折射率: 118.0397 cm^3
• 极化性: 44.814945 Å^3
• 极化表面积: 72.64 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.03
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9