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

• ChemBase编号: 387102
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O
• InChI: InChI=1S/C18H17N5O/c1-12-5-4-6-13(11-12)23-17(21-22-18(23)24)10-9-16-19-14-7-2-3-8-15(14)20-16/h2-8,11H,9-10H2,1H3,(H,19,20)(H,22,24)
• InChIKey: UVQWNGGPWRYUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.5399 cm^3
• 极化性: 35.61806 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.360372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.61466
• LogD (pH = 7.4): 3.240193
• Log P: 3.2659748

Provided by Chembridge

• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.46