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

• ChemBase编号: 317007
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(c(=O)[nH]nc1CNC)c1c(c2ccccc2)cccc1
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1ccccc1c1ccccc1
• InChI: InChI=1S/C16H16N4O/c1-17-11-15-18-19-16(21)20(15)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10,17H,11H2,1H3,(H,19,21)
• InChIKey: ZVTLMWBQQRKJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26982665
• LogD (pH = 7.4): 1.9608471
• Log P: 2.2524068
• 摩尔折射率: 81.1104 cm^3
• 极化性: 32.519115 Å^3
• 极化表面积: 56.73 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: 2.78
• LOG S: -3.62
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4