3-butyl-4-ethyl-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 854265
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C17H25N5O2S/c1-3-5-8-14-19-22(17(24)20(14)4-2)12-15(23)21-10-6-7-13(21)16-18-9-11-25-16/h9,11,13H,3-8,10,12H2,1-2H3
• InChIKey: YMCOMVGUYJLXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.475097
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.026389
• LogD (pH = 7.4): 2.0265517
• Log P: 2.0265539
• 摩尔折射率: 95.671 cm^3
• 极化性: 36.77674 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7