1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase编号: 474711
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cc2[nH]nc(c2)C)C)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-4-10-27-14-19(13-24-27)22-21(18-8-6-5-7-9-18)23-15-28(22)17(3)12-20-11-16(2)25-26-20/h4-9,11,13-15,17H,1,10,12H2,2-3H3,(H,25,26)
• InChIKey: XHYNUEDHVZKCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2611024
• LogD (pH = 7.4): 3.3924148
• Log P: 3.394427
• 摩尔折射率: 123.8067 cm^3
• 极化性: 44.740093 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 4.52
• LOG S: -5.78
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7