1-(2,4,6-trimethyl-3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase编号: 633024
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1c(c(c(cc1C)C)C(=O)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1c(C)cc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C21H26N4O/c1-12-9-13(2)20(16(5)19(12)17(6)26)21-22-7-8-25(21)15(4)11-18-10-14(3)23-24-18/h7-10,15H,11H2,1-6H3,(H,23,24)
• InChIKey: URNJHOINSRGOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trimethyl-3-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazol-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2,4,6-trimethyl-3-{1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazol-2-yl}phenyl)ethanone
• 别名: 1-(2,4,6-trimethyl-3-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.139225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1550598
• LogD (pH = 7.4): 3.735896
• Log P: 3.7576969
• 摩尔折射率: 116.5907 cm^3
• 极化性: 39.968468 Å^3
• 极化表面积: 63.57 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: 1
• Log P: 3.7
• LOG S: -4.92
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5