1-{3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]phenyl}ethan-1-one

• ChemBase编号: 581802
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1c(n(nc1c1cc(C(=O)C)ccc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H18N4O2/c1-11(20)12-4-3-5-13(10-12)14-16-15(18(2)17-14)19-6-8-21-9-7-19/h3-5,10H,6-9H2,1-2H3
• InChIKey: TVAGKVLQRGCFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-methyl-5-(morpholin-4-yl)-1H-1,2,4-triazol-3-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[1-methyl-5-(morpholin-4-yl)-1,2,4-triazol-3-yl]phenyl}ethanone
• 别名: 1-[3-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.901842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0974543
• LogD (pH = 7.4): 2.0975373
• Log P: 2.0975382
• 摩尔折射率: 102.9258 cm^3
• 极化性: 30.490318 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.56
• LOG S: -1.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3