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

• ChemBase编号: 469016
• 分子式: C12H17N3OS2
• 平均质量: 283.41288
• 单一同位素质量: 283.08130418
• SMILES: s1c(nnc1C)SCC(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H17N3OS2/c1-3-5-10-6-4-7-15(10)11(16)8-17-12-14-13-9(2)18-12/h4,6,10H,3,5,7-8H2,1-2H3
• InChIKey: PDOJQFJGFVQJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.641245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7302372
• LogD (pH = 7.4): 1.7302395
• Log P: 1.7302395
• 摩尔折射率: 77.8033 cm^3
• 极化性: 28.927586 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.21
• LOG S: -2.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5