1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase编号: 835640
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1ccc2n(n1)ccn2)(C)C
• InChI: InChI=1S/C18H25N7/c1-18(2,3)15-12-14(20-21-15)13-23-8-10-24(11-9-23)17-5-4-16-19-6-7-25(16)22-17/h4-7,12H,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: OWTPYLGAMOKASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 6-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1866
• LogD (pH = 7.4): 2.763106
• Log P: 2.77778
• 摩尔折射率: 110.887 cm^3
• 极化性: 37.215775 Å^3
• 极化表面积: 65.35 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: 1.18
• LOG S: -1.68
• 极化表面积: 65.35 Å^2
• 可自由旋转的化学键: 4