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

• ChemBase编号: 544304
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1(c(n[nH]c1=O)CN(C)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(n[nH]c1=O)CN(C)C
• InChI: InChI=1S/C13H18N4O2/c1-9-7-10(19-4)5-6-11(9)17-12(8-16(2)3)14-15-13(17)18/h5-7H,8H2,1-4H3,(H,15,18)
• InChIKey: YATMUTMAZWGUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.090717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4276502
• LogD (pH = 7.4): 1.4953386
• Log P: 1.5690247
• 摩尔折射率: 72.7733 cm^3
• 极化性: 27.681965 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.63
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4