2-{5-[3-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 675910
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)OC)c1cc(N(C)C)ccc1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cccc(c1)N(C)C)CC(=O)N
• InChI: InChI=1S/C19H21N5O2/c1-23(2)15-6-4-5-13(11-15)19-21-18(12-17(20)25)22-24(19)14-7-9-16(26-3)10-8-14/h4-11H,12H2,1-3H3,(H2,20,25)
• InChIKey: WZDWOHKWLHJDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[3-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[3-(dimethylamino)phenyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.6575165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.883513
• LogD (pH = 7.4): 2.9342537
• Log P: 2.9349406
• 摩尔折射率: 112.3779 cm^3
• 极化性: 39.01631 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6