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

• ChemBase编号: 688761
• 分子式: C24H24N4O2S2
• 平均质量: 464.60296
• 单一同位素质量: 464.13406803
• SMILES: n1(c(nnc1SCc1ccc(cc1)OC)C(NC(=O)c1sccc1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CSc1nnc(n1C)C(NC(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O2S2/c1-28-22(26-27-24(28)32-16-18-10-12-19(30-2)13-11-18)20(15-17-7-4-3-5-8-17)25-23(29)21-9-6-14-31-21/h3-14,20H,15-16H2,1-2H3,(H,25,29)
• InChIKey: LHHKLSLOYCFXDN-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]thiophene-2-carboxamide
• IUPAC传统名: N-[1-(5-{[(4-methoxyphenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]thiophene-2-carboxamide
• 别名: N-(1-{5-[(4-methoxybenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.087017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.903394
• LogD (pH = 7.4): 4.9034185
• Log P: 4.903419
• 摩尔折射率: 131.4004 cm^3
• 极化性: 49.420525 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8