1-(2,4,6-trimethyl-3-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase编号: 470540
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)CCc1cnccc1
• Canonical SMILES: Cc1cc(C)c(c(c1c1nccn1CCc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C21H23N3O/c1-14-12-15(2)20(16(3)19(14)17(4)25)21-23-9-11-24(21)10-7-18-6-5-8-22-13-18/h5-6,8-9,11-13H,7,10H2,1-4H3
• InChIKey: SPKJUBUCPKZCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trimethyl-3-{1-[2-(pyridin-3-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2,4,6-trimethyl-3-{1-[2-(pyridin-3-yl)ethyl]imidazol-2-yl}phenyl)ethanone
• 别名: 1-{2,4,6-trimethyl-3-[1-(2-pyridin-3-ylethyl)-1H-imidazol-2-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.338028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.135333
• LogD (pH = 7.4): 3.9690454
• Log P: 3.9965956
• 摩尔折射率: 111.7482 cm^3
• 极化性: 38.67636 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.15
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 5