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

• ChemBase编号: 377503
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c(nc(n1)CC(=O)N)c1ccc(N2CCN(CC2)C)cc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1nc(nn1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C21H24N6O/c1-25-11-13-26(14-12-25)17-9-7-16(8-10-17)21-23-20(15-19(22)28)24-27(21)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H2,22,28)
• InChIKey: MALWHAZYQCMYQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.982845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67766446
• LogD (pH = 7.4): 2.4146771
• Log P: 2.9583666
• 摩尔折射率: 121.9648 cm^3
• 极化性: 42.8311 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5