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

• ChemBase编号: 445128
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H25ClN6/c19-16-6-7-17(22-21-16)25-10-8-24(9-11-25)13-15-12-20-23-18(15)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,20,23)
• InChIKey: FBBPAVIJKCRQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9019464
• LogD (pH = 7.4): 3.2741246
• Log P: 3.4231758
• 摩尔折射率: 104.5164 cm^3
• 极化性: 38.274414 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4