4-ethyl-1-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 452853
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1C(c2sccc2)CC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)N1CCC1c1cccs1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-2-21-18(14-7-4-3-5-8-14)20-23(19(21)25)13-17(24)22-11-10-15(22)16-9-6-12-26-16/h3-9,12,15H,2,10-11,13H2,1H3
• InChIKey: QYYDCCQQMZYSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{2-oxo-2-[2-(thiophen-2-yl)azetidin-1-yl]ethyl}-5-phenyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{2-oxo-2-[2-(2-thienyl)-1-azetidinyl]ethyl}-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.48907
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8024254
• LogD (pH = 7.4): 2.8024254
• Log P: 2.8024254
• 摩尔折射率: 100.1474 cm^3
• 极化性: 37.98024 Å^3
• 极化表面积: 56.22 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: 1.19
• LOG S: -2.9
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5