5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 838706
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(c(=O)[nH][nH]c1C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1[nH][nH]c(=O)c1Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-10-12(15(21)20-17-10)9-14-16-13(18-19-14)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)(H2,17,20,21)
• InChIKey: WLAXHXXVXPPPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyrazol-3-one
• 别名: 5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.7038255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.920801
• LogD (pH = 7.4): 1.747126
• Log P: 1.9234927
• 摩尔折射率: 92.748 cm^3
• 极化性: 29.96313 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 1.78
• LOG S: -2.79
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 5