3-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 718849
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: c1(C(=O)N2C(c3nc(n[nH]3)C)CCC2)nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C12H15N5OS2/c1-7-13-10(16-15-7)9-4-3-5-17(9)11(18)8-6-20-12(14-8)19-2/h6,9H,3-5H2,1-2H3,(H,13,15,16)
• InChIKey: SUFQJWBDDXIQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,2,4-triazole
• 别名: 3-methyl-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}pyrrolidin-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.335392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1564543
• LogD (pH = 7.4): 2.1108546
• Log P: 2.1571202
• 摩尔折射率: 80.7102 cm^3
• 极化性: 29.883846 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.19
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3