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

• ChemBase编号: 517120
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c(=O)[nH]n1)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H20FN5O/c1-11-12(2)21-23(13(11)3)10-16-19-20-17(24)22(16)9-8-14-6-4-5-7-15(14)18/h4-7H,8-10H2,1-3H3,(H,20,24)
• InChIKey: GPXJSSAWTKBTBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.435783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7640657
• LogD (pH = 7.4): 2.7627316
• Log P: 2.7664416
• 摩尔折射率: 100.831 cm^3
• 极化性: 33.26774 Å^3
• 极化表面积: 62.52 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: 2.61
• LOG S: -3.83
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5