4-(2-chloro-6-methylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 729862
• 分子式: C10H10ClN3O
• 平均质量: 223.6589
• 单一同位素质量: 223.05123964
• SMILES: n1(c(=O)[nH]nc1C)c1c(Cl)cccc1C
• Canonical SMILES: Cc1n[nH]c(=O)n1c1c(C)cccc1Cl
• InChI: InChI=1S/C10H10ClN3O/c1-6-4-3-5-8(11)9(6)14-7(2)12-13-10(14)15/h3-5H,1-2H3,(H,13,15)
• InChIKey: GEMGMPVXHMDTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-methylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-chloro-6-methylphenyl)-5-methyl-2H-1,2,4-triazol-3-one
• 别名: 4-(2-chloro-6-methylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.644199
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4392133
• LogD (pH = 7.4): 2.4369602
• Log P: 2.4392421
• 摩尔折射率: 57.6859 cm^3
• 极化性: 21.868341 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.4
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 1