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

• ChemBase编号: 639823
• 分子式: C10H10Cl2N4O
• 平均质量: 273.1186
• 单一同位素质量: 272.02316632
• SMILES: n1(c(=O)[nH]nc1CN)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: NCc1n[nH]c(=O)n1Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2N4O/c11-7-2-1-6(8(12)3-7)5-16-9(4-13)14-15-10(16)17/h1-3H,4-5,13H2,(H,15,17)
• InChIKey: XGRMAGKZCANBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3031871
• LogD (pH = 7.4): 1.3097657
• Log P: 1.6722503
• 摩尔折射率: 65.6442 cm^3
• 极化性: 25.405325 Å^3
• 极化表面积: 70.72 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: 1.93
• LOG S: -2.84
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3