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

• ChemBase编号: 473885
• 分子式: C11H13ClN4O
• 平均质量: 252.70012
• 单一同位素质量: 252.07778874
• SMILES: n1(c(=O)[nH]nc1CNC)c1cc(ccc1C)Cl
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cc(Cl)ccc1C
• InChI: InChI=1S/C11H13ClN4O/c1-7-3-4-8(12)5-9(7)16-10(6-13-2)14-15-11(16)17/h3-5,13H,6H2,1-2H3,(H,15,17)
• InChIKey: FYUBHUYJISQDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1247225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26902258
• LogD (pH = 7.4): 1.4241347
• Log P: 1.7190524
• 摩尔折射率: 65.8202 cm^3
• 极化性: 25.210506 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.84
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3