3-chloro-6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 686099
• 分子式: C15H20Cl2N6
• 平均质量: 355.2655
• 单一同位素质量: 354.11265003
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)c1ccc(nn1)Cl)Cl)C
• InChI: InChI=1S/C15H20Cl2N6/c1-3-12-11(15(17)21(2)20-12)10-22-6-8-23(9-7-22)14-5-4-13(16)18-19-14/h4-5H,3,6-10H2,1-2H3
• InChIKey: ALPQJGBCMVWVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-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): 1.5352002
• LogD (pH = 7.4): 2.414807
• Log P: 2.4529407
• 摩尔折射率: 107.963 cm^3
• 极化性: 35.35289 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4