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

• ChemBase编号: 723973
• 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)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H16FN5O/c1-9-12(10(2)18-17-9)7-14-19-20-15(22)21(14)8-11-5-3-4-6-13(11)16/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: RIYOTLLRDJJKKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9972748
• LogD (pH = 7.4): 1.9981585
• Log P: 2.000448
• 摩尔折射率: 81.0418 cm^3
• 极化性: 29.67698 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: 2.07
• LOG S: -3.16
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4