N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-yl)propanamide

• ChemBase编号: 673790
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCc1sccc1)C
• Canonical SMILES: O=C(NC(c1nnc([nH]1)C)C)CCc1cccs1
• InChI: InChI=1S/C12H16N4OS/c1-8(12-14-9(2)15-16-12)13-11(17)6-5-10-4-3-7-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: BRWCDHYAYQLMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79505485
• LogD (pH = 7.4): 0.7951836
• Log P: 0.79572445
• 摩尔折射率: 71.7746 cm^3
• 极化性: 26.726437 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5