3-butyl-1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 752245
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CCSCC1)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-3-9-18-21-24(16-19(25)22-12-14-27-15-13-22)20(26)23(18)11-10-17-7-5-4-6-8-17/h4-8H,2-3,9-16H2,1H3
• InChIKey: JXKMNYLWWGRNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 5-butyl-2-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.560772
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.969853
• LogD (pH = 7.4): 2.9698527
• Log P: 2.969853
• 摩尔折射率: 109.2158 cm^3
• 极化性: 41.99942 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.54
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 8