5-(cyclohex-3-en-1-yl)-4-phenyl-1-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 342957
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1(nc(c(c1C)C)C)CCn1c(c(nc1)c1ccccc1)C1CC=CCC1
• Canonical SMILES: Cc1nn(c(c1C)C)CCn1cnc(c1C1CCC=CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-17-18(2)25-27(19(17)3)15-14-26-16-24-22(20-10-6-4-7-11-20)23(26)21-12-8-5-9-13-21/h4-8,10-11,16,21H,9,12-15H2,1-3H3
• InChIKey: MCJGQKIGDQTMBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2315035
• LogD (pH = 7.4): 4.762796
• Log P: 4.780576
• 摩尔折射率: 123.7112 cm^3
• 极化性: 43.3647 Å^3

Provided by Chembridge

• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.57