[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 461290
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: CC(C(Cn1cncc1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1)(C)C
• InChI: InChI=1S/C25H29N5/c1-25(2,3)23(17-30-14-13-26-18-30)27-15-22-16-28-29-24(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-14,16,18,23,27H,15,17H2,1-3H3,(H,28,29)
• InChIKey: VVEFBIZFDJSTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanamine

理论计算性质

JChem

• Acid pKa: 14.475575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5040698
• LogD (pH = 7.4): 3.0887878
• Log P: 5.1050777
• 摩尔折射率: 122.6468 cm^3
• 极化性: 49.938534 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.86
• LOG S: -3.98
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 8