4-(2,4-difluorophenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 829388
• 分子式: C14H10F2N4O
• 平均质量: 288.2522064
• 单一同位素质量: 288.0822674
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C14H10F2N4O/c15-10-1-2-12(11(16)8-10)20-13(18-19-14(20)21)7-9-3-5-17-6-4-9/h1-6,8H,7H2,(H,19,21)
• InChIKey: QWIOXLBMXVULJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-difluorophenyl)-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-difluorophenyl)-5-(pyridin-4-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-difluorophenyl)-5-(pyridin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.621607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1099322
• LogD (pH = 7.4): 2.2197344
• Log P: 2.2238474
• 摩尔折射率: 70.8377 cm^3
• 极化性: 26.32803 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.84
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3