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

• ChemBase编号: 752993
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1(c(=O)[nH]nc1CNC)c1c(cc(cc1)OC)C
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccc(cc1C)OC
• InChI: InChI=1S/C12H16N4O2/c1-8-6-9(18-3)4-5-10(8)16-11(7-13-2)14-15-12(16)17/h4-6,13H,7H2,1-3H3,(H,15,17)
• InChIKey: FAIKXXRLLTVERV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.126937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0585113
• LogD (pH = 7.4): 0.6407298
• Log P: 0.9457913
• 摩尔折射率: 67.4786 cm^3
• 极化性: 25.84582 Å^3
• 极化表面积: 65.96 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.13
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4