3-chloro-6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 753737
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C15H18ClN5O/c1-22-15-12(3-2-6-17-15)11-20-7-9-21(10-8-20)14-5-4-13(16)18-19-14/h2-6H,7-11H2,1H3
• InChIKey: WBCZJXVUBXNPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0243815
• LogD (pH = 7.4): 2.0380936
• Log P: 2.093233
• 摩尔折射率: 89.6551 cm^3
• 极化性: 32.86212 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.69
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4