2-methyl-5-{4-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 522308
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cn2c(ncc2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-23-18(27)13-17(14-22-23)24-9-11-25(12-10-24)19(28)15-26-8-7-21-20(26)16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: BMWBHLKQNJPWLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(2-phenylimidazol-1-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 摩尔折射率: 117.3251 cm^3
• 极化性: 40.250496 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08146708
• LogD (pH = 7.4): 0.46220753
• Log P: 0.48089147

Provided by Chembridge

• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.4