4-(2,4-difluorophenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 788623
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: n1(c(=O)[nH]nc1CCCN1CCOCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(CCCN2CCOCC2)n[nH]c1=O
• InChI: InChI=1S/C15H18F2N4O2/c16-11-3-4-13(12(17)10-11)21-14(18-19-15(21)22)2-1-5-20-6-8-23-9-7-20/h3-4,10H,1-2,5-9H2,(H,19,22)
• InChIKey: GIMSJYZRGBGDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenyl)-3-[3-(morpholin-4-yl)propyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-difluorophenyl)-5-[3-(morpholin-4-yl)propyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-difluorophenyl)-5-(3-morpholin-4-ylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.635087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17494448
• LogD (pH = 7.4): 1.6174021
• Log P: 1.8058519
• 摩尔折射率: 80.2306 cm^3
• 极化性: 30.201868 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5