1-(2,5-dihydro-1H-pyrrol-1-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 678822
• 分子式: C9H12N4OS
• 平均质量: 224.28278
• 单一同位素质量: 224.07318202
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C9H12N4OS/c1-7-10-9(12-11-7)15-6-8(14)13-4-2-3-5-13/h2-3H,4-6H2,1H3,(H,10,11,12)
• InChIKey: BMGZQHMFQDYYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dihydro-1H-pyrrol-1-yl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(2,5-dihydropyrrol-1-yl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-{[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]thio}-3-methyl-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.32

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.308696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72207177
• LogD (pH = 7.4): 0.67371064
• Log P: 0.7227397
• 摩尔折射率: 61.9735 cm^3
• 极化性: 22.414248 Å^3
• 极化表面积: 61.88 Å^2