N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 355551
• 分子式: C25H26N4O2S2
• 平均质量: 478.62954
• 单一同位素质量: 478.14971809
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)c1sc(cc1)C)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)c1ccc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O2S2/c1-17-9-14-22(33-17)24(30)26-21(15-18-7-5-4-6-8-18)23-27-28-25(29(23)2)32-16-19-10-12-20(31-3)13-11-19/h4-14,21H,15-16H2,1-3H3,(H,26,30)
• InChIKey: DMOKVGSBCJSBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-5-methylthiophene-2-carboxamide
• 别名: N-(1-{5-[(4-methoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.49922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5492554
• LogD (pH = 7.4): 5.5492797
• Log P: 5.54928
• 摩尔折射率: 136.4567 cm^3
• 极化性: 51.180603 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8