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

• ChemBase编号: 761134
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(n(Cc2c([nH]nc2C)C)cnc1c1ccccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H24N6/c1-4-11-26-12-10-22-21(26)20-19(17-8-6-5-7-9-17)23-14-27(20)13-18-15(2)24-25-16(18)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,24,25)
• InChIKey: UGCACSUQHDWZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.054972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0956638
• LogD (pH = 7.4): 3.3946965
• Log P: 3.400424
• 摩尔折射率: 118.8181 cm^3
• 极化性: 42.34451 Å^3
• 极化表面积: 64.32 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: 4.16
• LOG S: -5.38
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6