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

• ChemBase编号: 508154
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2c(ncn2CCc2c([nH]nc2C)C)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H24N6/c1-4-11-28-14-19(13-24-28)22-21(18-8-6-5-7-9-18)23-15-27(22)12-10-20-16(2)25-26-17(20)3/h4-9,13-15H,1,10-12H2,2-3H3,(H,25,26)
• InChIKey: HKJARVXFDNQFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.88
• 极化表面积: 64.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.232843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3460467
• LogD (pH = 7.4): 3.4839816
• Log P: 3.4861138
• 摩尔折射率: 124.5497 cm^3
• 极化性: 44.65874 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7