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

• ChemBase编号: 623794
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H18FN5O/c1-9-14(10(2)19-18-9)8-15-20-21-16(23)22(15)11(3)12-4-6-13(17)7-5-12/h4-7,11H,8H2,1-3H3,(H,18,19)(H,21,23)/t11-/m1/s1
• InChIKey: OGACPIWUMDXVLN-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.09483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.413868
• LogD (pH = 7.4): 2.4161732
• Log P: 2.417023
• 摩尔折射率: 85.4606 cm^3
• 极化性: 31.506851 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.53
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4