3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-fluoro-2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 599900
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H16FN5O/c1-8-4-5-11(16)6-13(8)21-14(19-20-15(21)22)7-12-9(2)17-18-10(12)3/h4-6H,7H2,1-3H3,(H,17,18)(H,20,22)
• InChIKey: GEBKJQVQUBNTOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.232233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.444136
• LogD (pH = 7.4): 2.441451
• Log P: 2.4473548
• 摩尔折射率: 81.248 cm^3
• 极化性: 29.590677 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.57
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3