4-(3-ethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 656204
• 分子式: C11H13N3O
• 平均质量: 203.24042
• 单一同位素质量: 203.10586205
• SMILES: n1(c(=O)[nH]nc1C)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O/c1-3-9-5-4-6-10(7-9)14-8(2)12-13-11(14)15/h4-7H,3H2,1-2H3,(H,13,15)
• InChIKey: KMGHYAVYLXHXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6490135
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2797377
• LogD (pH = 7.4): 2.2775092
• Log P: 2.279766
• 摩尔折射率: 57.4821 cm^3
• 极化性: 21.784325 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.1
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2