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

• ChemBase编号: 622806
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(n(cnc1c1ccccc1)C(C(=O)NC)CC)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: CNC(=O)C(n1cnc(c1c1cc(C)ccc1n1cccn1)c1ccccc1)CC
• InChI: InChI=1S/C24H25N5O/c1-4-20(24(30)25-3)28-16-26-22(18-9-6-5-7-10-18)23(28)19-15-17(2)11-12-21(19)29-14-8-13-27-29/h5-16,20H,4H2,1-3H3,(H,25,30)
• InChIKey: RSBZBDFTPZSDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.71476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0999184
• LogD (pH = 7.4): 4.261381
• Log P: 4.2639976
• 摩尔折射率: 118.9117 cm^3
• 极化性: 48.399807 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 5.33
• LOG S: -6.66
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6