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

• ChemBase编号: 461816
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(n(cnc1c1ccccc1)C1CC=CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-16-14-17(2)25(23-16)13-12-20-21(18-8-4-3-5-9-18)22-15-24(20)19-10-6-7-11-19/h3-9,14-15,19H,10-13H2,1-2H3
• InChIKey: BPQZLAYWEXSGTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.036501
• LogD (pH = 7.4): 3.5510395
• Log P: 3.5675333
• 摩尔折射率: 114.2036 cm^3
• 极化性: 39.752388 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.44
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5