3-phenyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 444184
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2nnc(cc2)c2ccccc2)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H26N6/c1-2-11-26-12-10-22-21(26)17-25-13-15-27(16-14-25)20-9-8-19(23-24-20)18-6-4-3-5-7-18/h3-10,12H,2,11,13-17H2,1H3
• InChIKey: QVKIRTQKGBDCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-phenyl-6-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-phenyl-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3689125
• LogD (pH = 7.4): 3.1113477
• Log P: 3.140676
• 摩尔折射率: 110.3845 cm^3
• 极化性: 42.520058 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6