3-[(dimethylamino)methyl]-4-(naphthalen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 768495
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(c(n[nH]c1=O)CN(C)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1n[nH]c(=O)n1c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C15H16N4O/c1-18(2)10-14-16-17-15(20)19(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,10H2,1-2H3,(H,17,20)
• InChIKey: MKGNJOHSIXYKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.090692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1105319
• LogD (pH = 7.4): 2.1361697
• Log P: 2.2027514
• 摩尔折射率: 77.7191 cm^3
• 极化性: 30.906712 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 2.54
• LOG S: -3.32
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3