1-(4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}phenyl)ethan-1-one

• ChemBase编号: 691510
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)C)cc1)Cc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)Cn1cnc(c1c1ccc(cc1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-15-12-20(25-24-15)13-26-14-23-21(18-6-4-3-5-7-18)22(26)19-10-8-17(9-11-19)16(2)27/h3-12,14H,13H2,1-2H3,(H,24,25)
• InChIKey: IXBCWFUKMHQGTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0981195
• LogD (pH = 7.4): 3.3126664
• Log P: 3.3164299
• 摩尔折射率: 106.8592 cm^3
• 极化性: 42.78151 Å^3
• 极化表面积: 63.57 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: 1
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5