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

• ChemBase编号: 414399
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1cc(c(cc1)O)OCC)C)c1cc(OC)ccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN(Cc1nnc(n1c1cccc(c1)OC)SCC(C)C)C
• InChI: InChI=1S/C24H32N4O3S/c1-6-31-22-12-18(10-11-21(22)29)14-27(4)15-23-25-26-24(32-16-17(2)3)28(23)19-8-7-9-20(13-19)30-5/h7-13,17,29H,6,14-16H2,1-5H3
• InChIKey: COFWFOMOIUVIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9101503
• LogD (pH = 7.4): 4.6767387
• Log P: 4.7058873
• 摩尔折射率: 142.3864 cm^3
• 极化性: 51.09616 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.98
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7