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

• ChemBase编号: 842068
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: c1(c2c(ncn2CCCc2c([nH]nc2C)C)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCCc2c(C)n[nH]c2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H26N6/c1-4-12-29-15-20(14-25-29)23-22(19-9-6-5-7-10-19)24-16-28(23)13-8-11-21-17(2)26-27-18(21)3/h4-7,9-10,14-16H,1,8,11-13H2,2-3H3,(H,26,27)
• InChIKey: WGFMXKDSNHSWAR-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-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• 别名: 4-{3-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}-3,5-dimethyl-1H-pyrazole

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): 3.7899125
• LogD (pH = 7.4): 3.9285378
• Log P: 3.9306824
• 摩尔折射率: 129.1507 cm^3
• 极化性: 46.50625 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.35
• LOG S: -6.59
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 8