1-(3-{2-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}phenyl)ethan-1-one

• ChemBase编号: 522735
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(c(ncc1)c1ccc(Cn2nccc2)cc1)c1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)n1ccnc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H18N4O/c1-16(26)19-4-2-5-20(14-19)25-13-11-22-21(25)18-8-6-17(7-9-18)15-24-12-3-10-23-24/h2-14H,15H2,1H3
• InChIKey: DIHQMRGYCVBVHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.08716
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0398974
• LogD (pH = 7.4): 3.4603133
• Log P: 3.4711614
• 摩尔折射率: 133.0268 cm^3
• 极化性: 39.60952 Å^3
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.63
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5