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

• ChemBase编号: 377600
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(C(c2n(cnn2)C)C)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1c1nccn1C(c1nncn1C)C)C)C(=O)C
• InChI: InChI=1S/C19H23N5O/c1-11-9-12(2)17(13(3)16(11)15(5)25)19-20-7-8-24(19)14(4)18-22-21-10-23(18)6/h7-10,14H,1-6H3
• InChIKey: LTBPKFIDJCRDBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.337627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1410394
• LogD (pH = 7.4): 2.692943
• Log P: 2.712292
• 摩尔折射率: 111.0387 cm^3
• 极化性: 37.32498 Å^3
• 极化表面积: 65.6 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.59
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4