N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide

• ChemBase编号: 644793
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)c1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: Cc1sc(c(c1)c1[nH]nc(n1)Cc1ccccc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H22N4OS/c1-12-10-14(17(25-12)21-18(24)19(2,3)4)16-20-15(22-23-16)11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3,(H,21,24)(H,20,22,23)
• InChIKey: JSFIBCROEXGXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[3-(5-benzyl-2H-1,2,4-triazol-3-yl)-5-methylthiophen-2-yl]-2,2-dimethylpropanamide
• 别名: N-[3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methyl-2-thienyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 8.720766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.5247865
• LogD (pH = 7.4): 5.5053744
• Log P: 5.5250707
• 摩尔折射率: 113.2548 cm^3
• 极化性: 38.710815 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5