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

• ChemBase编号: 686974
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(ccn2)CC)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1nccn1CC
• InChI: InChI=1S/C21H22N6/c1-3-11-27-14-18(13-24-27)21-20(17-8-6-5-7-9-17)23-16-26(21)15-19-22-10-12-25(19)4-2/h3,5-10,12-14,16H,1,4,11,15H2,2H3
• InChIKey: ZPTWOTNDMNYUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• 别名: 1-allyl-4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 2.140973
• LogD (pH = 7.4): 3.028388
• Log P: 3.0975175
• 摩尔折射率: 118.2932 cm^3
• 极化性: 42.98243 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: 4.03
• LOG S: -5.25
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7