4-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 753444
• 分子式: C10H9Cl2N3O
• 平均质量: 258.10396
• 单一同位素质量: 257.01226728
• SMILES: n1(c(=O)[nH]nc1C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1c(C)n[nH]c1=O
• InChI: InChI=1S/C10H9Cl2N3O/c1-6-13-14-10(16)15(6)5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,14,16)
• InChIKey: OCVHEDXRHUWVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5963693
• LogD (pH = 7.4): 2.595527
• Log P: 2.5963802
• 摩尔折射率: 62.2845 cm^3
• 极化性: 23.8769 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: 3.25
• LOG S: -3.85
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2