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

• ChemBase编号: 613622
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(c2c(c(c(cc2C)C)C(=O)C)C)n(ccn1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)c(c(c1c1nccn1Cc1ccccn1)C)C(=O)C
• InChI: InChI=1S/C20H21N3O/c1-13-11-14(2)19(15(3)18(13)16(4)24)20-22-9-10-23(20)12-17-7-5-6-8-21-17/h5-11H,12H2,1-4H3
• InChIKey: CLUZNIGZBYXYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.337807
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1024854
• LogD (pH = 7.4): 3.7671046
• Log P: 3.7894063
• 摩尔折射率: 106.471 cm^3
• 极化性: 36.911285 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.7
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4