N-methyl-2-{4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}butanamide

• ChemBase编号: 790590
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(n2ncnc2)cc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1ccc(cc1)n1cncn1)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C22H22N6O/c1-3-19(22(29)23-2)27-15-25-20(16-7-5-4-6-8-16)21(27)17-9-11-18(12-10-17)28-14-24-13-26-28/h4-15,19H,3H2,1-2H3,(H,23,29)
• InChIKey: QUWODORWNPKMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}butanamide
• IUPAC传统名: N-methyl-2-{4-phenyl-5-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-1-yl}butanamide
• 别名: N-methyl-2-{4-phenyl-5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-1-yl}butanamide

理论计算性质

JChem

• Acid pKa: 15.600414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8255887
• LogD (pH = 7.4): 3.059779
• Log P: 3.0640564
• 摩尔折射率: 113.0446 cm^3
• 极化性: 45.704308 Å^3
• 极化表面积: 77.63 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: 3.88
• LOG S: -5.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6