3-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 663582
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: [nH]1c(=O)[nH]nc1CCNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6O/c26-19-23-17(24-25-19)7-8-20-10-13-11-21-18(22-12-13)16-6-5-14-3-1-2-4-15(14)9-16/h1-6,9,11-12,20H,7-8,10H2,(H2,23,24,25,26)
• InChIKey: LXZUKDYVDVUBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-({[2-(2-naphthyl)pyrimidin-5-yl]methyl}amino)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.827485
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19054621
• LogD (pH = 7.4): 1.8920224
• Log P: 2.3034742
• 摩尔折射率: 109.1375 cm^3
• 极化性: 39.409363 Å^3
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6