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

• ChemBase编号: 727321
• 分子式: C24H24N4O2S2
• 平均质量: 464.60296
• 单一同位素质量: 464.13406803
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(s2)C)nnc1SCCc1ccccc1
• InChI: InChI=1S/C24H24N4O2S2/c1-17-11-12-21(32-17)23(29)25-16-22-26-27-24(31-14-13-18-7-4-3-5-8-18)28(22)19-9-6-10-20(15-19)30-2/h3-12,15H,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: RYGIRQSVWWBZLL-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.379077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2707944
• LogD (pH = 7.4): 5.2708087
• Log P: 5.270809
• 摩尔折射率: 142.1957 cm^3
• 极化性: 50.01899 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: 4.31
• LOG S: -8.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8