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

• ChemBase编号: 661727
• 分子式: C14H14ClN5O
• 平均质量: 303.74686
• 单一同位素质量: 303.08868777
• SMILES: n1(c(nc(n1)C)Cc1c(=O)[nH][nH]c1C)c1c(Cl)cccc1
• Canonical SMILES: Cc1nn(c(n1)Cc1c(C)[nH][nH]c1=O)c1ccccc1Cl
• InChI: InChI=1S/C14H14ClN5O/c1-8-10(14(21)18-17-8)7-13-16-9(2)19-20(13)12-6-4-3-5-11(12)15/h3-6H,7H2,1-2H3,(H2,17,18,21)
• InChIKey: CXUYSCNVJIOTEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.932643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9469302
• LogD (pH = 7.4): 1.842355
• Log P: 1.9484872
• 摩尔折射率: 92.9042 cm^3
• 极化性: 30.769117 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.59
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3