4-(2,4-difluorophenyl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 463678
• 分子式: C14H16F2N4O
• 平均质量: 294.2998464
• 单一同位素质量: 294.12921759
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)n1c1ccc(cc1F)F
• InChI: InChI=1S/C14H16F2N4O/c1-19-6-4-9(5-7-19)13-17-18-14(21)20(13)12-3-2-10(15)8-11(12)16/h2-3,8-9H,4-7H2,1H3,(H,18,21)
• InChIKey: YZTYUJGDLCRHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93830174
• LogD (pH = 7.4): 0.7587394
• Log P: 1.794235
• 摩尔折射率: 73.999 cm^3
• 极化性: 27.629662 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.25
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2