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

• ChemBase编号: 364812
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c(n(nc1C)CCC)C)Cn1c(c2nc([nH]c2)C)c(nc1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1cnc(c1c1c[nH]c(n1)C)c1ccccc1)C
• InChI: InChI=1S/C22H26N6/c1-5-11-28-16(3)19(15(2)26-28)13-27-14-24-21(18-9-7-6-8-10-18)22(27)20-12-23-17(4)25-20/h6-10,12,14H,5,11,13H2,1-4H3,(H,23,25)
• InChIKey: DEFSXKICNXJHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7592442
• LogD (pH = 7.4): 3.4119012
• Log P: 3.4317942
• 摩尔折射率: 123.2407 cm^3
• 极化性: 44.817894 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.84
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6