4-[2-(2-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 637486
• 分子式: C16H22FN5O
• 平均质量: 319.3771832
• 单一同位素质量: 319.18083857
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)CCc1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C16H22FN5O/c1-20-8-10-21(11-9-20)12-15-18-19-16(23)22(15)7-6-13-4-2-3-5-14(13)17/h2-5H,6-12H2,1H3,(H,19,23)
• InChIKey: KYWNNMLBQGDTDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8862905
• LogD (pH = 7.4): 0.8728739
• Log P: 1.4363805
• 摩尔折射率: 87.1254 cm^3
• 极化性: 33.089146 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.52
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5