2-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 704663
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)N1CCNCC1)c1n(ccn1)C
• Canonical SMILES: O=C(N1CCNCC1)Cn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-23-10-9-21-19(23)18-17(15-5-3-2-4-6-15)22-14-25(18)13-16(26)24-11-7-20-8-12-24/h2-6,9-10,14,20H,7-8,11-13H2,1H3
• InChIKey: CNKQSYBDFWQHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 1-methyl-3'-(2-oxo-2-piperazin-1-ylethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.838745
• LogD (pH = 7.4): 0.17731066
• Log P: 0.74396944
• 摩尔折射率: 109.9599 cm^3
• 极化性: 40.00263 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.74
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4