3-(2,3-dimethylphenyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 845587
• 分子式: C12H15N3O
• 平均质量: 217.267
• 单一同位素质量: 217.12151212
• SMILES: n1(c(n[nH]c1=O)c1c(c(ccc1)C)C)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1c1cccc(c1C)C
• InChI: InChI=1S/C12H15N3O/c1-4-15-11(13-14-12(15)16)10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3,(H,14,16)
• InChIKey: UZGGKAKDGPKYRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.125658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9016333
• LogD (pH = 7.4): 2.9008882
• Log P: 2.9016428
• 摩尔折射率: 63.5638 cm^3
• 极化性: 23.55048 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: 3.06
• LOG S: -3.4
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2