3-(aminomethyl)-4-(2-phenylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 720400
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: n1(c(=O)[nH]nc1CN)c1c(c2ccccc2)cccc1
• Canonical SMILES: NCc1n[nH]c(=O)n1c1ccccc1c1ccccc1
• InChI: InChI=1S/C15H14N4O/c16-10-14-17-18-15(20)19(14)13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10,16H2,(H,18,20)
• InChIKey: DHYGQCDCALKLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07964671
• LogD (pH = 7.4): 1.6835371
• Log P: 1.8950291
• 摩尔折射率: 76.3358 cm^3
• 极化性: 30.673243 Å^3
• 极化表面积: 70.72 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: 2.37
• LOG S: -3.16
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3