4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 455509
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(ccn1)CCC1=CCCCC1
• Canonical SMILES: Cc1c(c2nccn2CCC2=CCCCC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17-20(22(27)26(24(17)2)19-11-7-4-8-12-19)21-23-14-16-25(21)15-13-18-9-5-3-6-10-18/h4,7-9,11-12,14,16H,3,5-6,10,13,15H2,1-2H3
• InChIKey: CTGUZSNEQUVFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{1-[2-(cyclohex-1-en-1-yl)ethyl]imidazol-2-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4428566
• LogD (pH = 7.4): 3.4451005
• Log P: 3.4451294
• 摩尔折射率: 109.4706 cm^3
• 极化性: 41.061237 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.68
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 5