4-(5-chloro-2-methylphenyl)-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 587059
• 分子式: C13H12ClN5O
• 平均质量: 289.72028
• 单一同位素质量: 289.07303771
• SMILES: n1(c(n[nH]c1=O)Cn1nccc1)c1cc(ccc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1c(=O)[nH]nc1Cn1cccn1)C
• InChI: InChI=1S/C13H12ClN5O/c1-9-3-4-10(14)7-11(9)19-12(16-17-13(19)20)8-18-6-2-5-15-18/h2-7H,8H2,1H3,(H,17,20)
• InChIKey: IWDCHXXZXBREIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methylphenyl)-3-(1H-pyrazol-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methylphenyl)-5-(pyrazol-1-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methylphenyl)-5-(1H-pyrazol-1-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.883151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.541395
• LogD (pH = 7.4): 2.5287004
• Log P: 2.541677
• 摩尔折射率: 86.0882 cm^3
• 极化性: 28.266832 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.62
• LOG S: -3.55
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3