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

• ChemBase编号: 326503
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(=O)[nH]nc1c1ccn(n1)C)C
• InChI: InChI=1S/C14H14FN5O/c1-9(10-3-5-11(15)6-4-10)20-13(16-17-14(20)21)12-7-8-19(2)18-12/h3-9H,1-2H3,(H,17,21)/t9-/m1/s1
• InChIKey: QRRDAUJSAKCRJL-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.042078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6154346
• LogD (pH = 7.4): 2.614538
• Log P: 2.6154525
• 摩尔折射率: 86.512 cm^3
• 极化性: 27.917326 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.37
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3