1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 673977
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(c2n(ccn2)CCC)c(ncn1CCCc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: CCCn1ccnc1c1n(CCCc2c(C)n[nH]c2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H28N6/c1-4-13-28-15-12-24-23(28)22-21(19-9-6-5-7-10-19)25-16-29(22)14-8-11-20-17(2)26-27-18(20)3/h5-7,9-10,12,15-16H,4,8,11,13-14H2,1-3H3,(H,26,27)
• InChIKey: KTKDCLZFQLACOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-5-(1-propylimidazol-2-yl)imidazole
• 别名: 3'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5'-phenyl-1-propyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 16.407288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.822503
• LogD (pH = 7.4): 4.12778
• Log P: 4.1336536
• 摩尔折射率: 128.1741 cm^3
• 极化性: 45.957336 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.12
• LOG S: -6.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 8