1-(3-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethan-1-one

• ChemBase编号: 557432
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1n(c(c(c1C)CCn1c(ncc1)c1cc(C(=O)C)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C20H24N4O/c1-5-24-15(3)19(14(2)22-24)9-11-23-12-10-21-20(23)18-8-6-7-17(13-18)16(4)25/h6-8,10,12-13H,5,9,11H2,1-4H3
• InChIKey: LEDFYBBXWPVHAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.947917
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.205227
• LogD (pH = 7.4): 2.7693353
• Log P: 2.7896035
• 摩尔折射率: 122.1747 cm^3
• 极化性: 38.19921 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6