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

• ChemBase编号: 503501
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C25H32N4O2S/c1-19(2)18-29-23(27-28-25(29)32-16-15-20-9-5-4-6-10-20)17-26-24(30)14-13-21-11-7-8-12-22(21)31-3/h4-12,19H,13-18H2,1-3H3,(H,26,30)
• InChIKey: IKGLRTWVQRJRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.427767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.723117
• LogD (pH = 7.4): 4.723145
• Log P: 4.7231455
• 摩尔折射率: 132.5492 cm^3
• 极化性: 50.505775 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.98
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10