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

• ChemBase编号: 533873
• 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)c1cc(ccc1)CC
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cccc(c1)CC
• InChI: InChI=1S/C12H16N4O/c1-3-9-5-4-6-10(7-9)16-11(8-13-2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17)
• InChIKey: MSGKTQCVWXYQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43437195
• LogD (pH = 7.4): 1.2601354
• Log P: 1.5572323
• 摩尔折射率: 65.6164 cm^3
• 极化性: 25.151882 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: 1.92
• LOG S: -2.54
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4