1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase编号: 688363
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(c2cn(nc2)CC=C)c(nc1)c1ccccc1)C(c1n(ncc1)C)CC
• Canonical SMILES: C=CCn1ncc(c1)c1c(ncn1C(c1ccnn1C)CC)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-4-13-27-15-18(14-25-27)22-21(17-9-7-6-8-10-17)23-16-28(22)19(5-2)20-11-12-24-26(20)3/h4,6-12,14-16,19H,1,5,13H2,2-3H3
• InChIKey: JHUHHNQXEHJYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC传统名: 1-[1-(2-methylpyrazol-3-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• 别名: 1-allyl-4-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7295988
• LogD (pH = 7.4): 3.8475113
• Log P: 3.8492956
• 摩尔折射率: 134.0898 cm^3
• 极化性: 44.820538 Å^3
• 极化表面积: 53.46 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: 0
• Log P: 4.2
• LOG S: -5.5
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7