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

• ChemBase编号: 734089
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CNC)Cc1c(C)cccc1
• Canonical SMILES: CNCc1n[nH]c(=O)n1Cc1ccccc1C
• InChI: InChI=1S/C12H16N4O/c1-9-5-3-4-6-10(9)8-16-11(7-13-2)14-15-12(16)17/h3-6,13H,7-8H2,1-2H3,(H,15,17)
• InChIKey: XPOKNYZQPFMOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8431421
• LogD (pH = 7.4): 0.8655301
• Log P: 1.4101627
• 摩尔折射率: 65.8504 cm^3
• 极化性: 25.167233 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.06
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4