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

• ChemBase编号: 544305
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C13H17N5OS2/c1-8-6-20-13(14-8)21-7-11(19)18-5-3-4-10(18)12-15-9(2)16-17-12/h6,10H,3-5,7H2,1-2H3,(H,15,16,17)
• InChIKey: ANCGMEZZPQSQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.336017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5804353
• LogD (pH = 7.4): 1.5349376
• Log P: 1.5811409
• 摩尔折射率: 84.6497 cm^3
• 极化性: 31.826057 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4