{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 834422
• 分子式: C23H28N6OS2
• 平均质量: 468.63802
• 单一同位素质量: 468.17660155
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1n(c2nccs2)ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C23H28N6OS2/c1-17(2)16-32-23-26-25-21(29(23)18-7-5-9-20(13-18)30-4)15-27(3)14-19-8-6-11-28(19)22-24-10-12-31-22/h5-13,17H,14-16H2,1-4H3
• InChIKey: NFMZKMNDKOMJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2744803
• LogD (pH = 7.4): 5.009593
• Log P: 5.0348787
• 摩尔折射率: 153.5053 cm^3
• 极化性: 51.216694 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.79
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8