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

• ChemBase编号: 489754
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5O2/c1-9-11(10(2)17-16-9)8-14-18-19-15(21)20(14)12-6-4-5-7-13(12)22-3/h4-7H,8H2,1-3H3,(H,16,17)(H,19,21)
• InChIKey: OYRATYKZFLQKSM-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-methoxyphenyl)-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-methoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.226295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6303403
• LogD (pH = 7.4): 1.6275764
• Log P: 1.6335602
• 摩尔折射率: 82.4536 cm^3
• 极化性: 30.651686 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4