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

• ChemBase编号: 818643
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: n1(c(n[nH]c1=O)CN1CCN(c2c(c(ccc2)C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(n[nH]c1=O)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H26FN5O/c1-16-5-3-8-20(17(16)2)27-11-9-26(10-12-27)15-21-24-25-22(29)28(21)14-18-6-4-7-19(23)13-18/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,29)
• InChIKey: DYKFAGRGUVRQHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7172394
• LogD (pH = 7.4): 4.1739507
• Log P: 4.187574
• 摩尔折射率: 112.9513 cm^3
• 极化性: 42.120354 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.34
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5