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

• ChemBase编号: 764077
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n(C(c2cn(nc2)C)C)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: Cn1ncc(c1)C(n1ccnc1c1c(C)cc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C20H24N4O/c1-12-9-13(2)19(14(3)18(12)16(5)25)20-21-7-8-24(20)15(4)17-10-22-23(6)11-17/h7-11,15H,1-6H3
• InChIKey: IHHUNBZQWDIMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.337711
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1882474
• LogD (pH = 7.4): 3.7498167
• Log P: 3.770042
• 摩尔折射率: 122.4723 cm^3
• 极化性: 38.203 Å^3
• 极化表面积: 52.71 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: 2.67
• LOG S: -3.93
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4