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

• ChemBase编号: 858861
• 分子式: C20H23ClN4O2S
• 平均质量: 418.94022
• 单一同位素质量: 418.12302468
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(ccc(c1)Cl)O)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H23ClN4O2S/c1-24(13-15-12-16(21)8-9-18(15)26)14-19-22-23-20(25(19)2)28-11-10-27-17-6-4-3-5-7-17/h3-9,12,26H,10-11,13-14H2,1-2H3
• InChIKey: FJYMPFXPYRCKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol
• 别名: 4-chloro-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: 8.1864805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8338132
• LogD (pH = 7.4): 3.7279823
• Log P: 3.703459
• 摩尔折射率: 116.3813 cm^3
• 极化性: 44.160454 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: 2.63
• LOG S: -4.92
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9