N-[(1S)-1-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 384297
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(nn1C)Cc1c(OC)cccc1)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1C)Cc1ccccc1OC)NC(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(22)18-14(9-10-24-4)17-19-16(20-21(17)2)11-13-7-5-6-8-15(13)23-3/h5-8,14H,9-11H2,1-4H3,(H,18,22)/t14-/m0/s1
• InChIKey: RGUFGICWDXGZQH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}-3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: N-[(1S)-1-{5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}-3-(methylsulfanyl)propyl]acetamide
• 别名: N-[(1S)-1-[3-(2-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.938432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1104796
• LogD (pH = 7.4): 2.1104996
• Log P: 2.110501
• 摩尔折射率: 108.7718 cm^3
• 极化性: 37.211277 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.96
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8