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

• ChemBase编号: 406024
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C17H18N4O/c1-13-6-5-9-15(12-13)21-16(19-20-17(21)22)10-11-18-14-7-3-2-4-8-14/h2-9,12,18H,10-11H2,1H3,(H,20,22)
• InChIKey: OUFNEWLDRVSQDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.325944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.134002
• LogD (pH = 7.4): 3.2136388
• Log P: 3.2195632
• 摩尔折射率: 87.2732 cm^3
• 极化性: 32.51961 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.24
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5