3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 536946
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1(c(n[nH]c1=O)CN1CCN(c2ccc(cc2)F)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(n[nH]c1=O)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O2/c1-28-18-5-3-2-4-17(18)26-19(22-23-20(26)27)14-24-10-12-25(13-11-24)16-8-6-15(21)7-9-16/h2-9H,10-14H2,1H3,(H,23,27)
• InChIKey: ONONJRIJKGEMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.078825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6844838
• LogD (pH = 7.4): 2.9239278
• Log P: 2.9365451
• 摩尔折射率: 104.4971 cm^3
• 极化性: 39.282696 Å^3
• 极化表面积: 60.41 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: 2.93
• LOG S: -4.5
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 5