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

• ChemBase编号: 376805
• 分子式: C24H24N4O2S2
• 平均质量: 464.60296
• 单一同位素质量: 464.13406803
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCc2ccccc2)nnc1CNC(=O)c1sccc1C
• InChI: InChI=1S/C24H24N4O2S2/c1-17-11-13-31-22(17)23(29)25-16-21-26-27-24(32-14-12-18-7-4-3-5-8-18)28(21)19-9-6-10-20(15-19)30-2/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,29)
• InChIKey: LPQAZBNRZVIVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.603342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.138355
• LogD (pH = 7.4): 5.1383696
• Log P: 5.1383696
• 摩尔折射率: 142.1806 cm^3
• 极化性: 50.01526 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: 3.91
• LOG S: -7.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8