2-{4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 851802
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C18H25N7O/c1-14-16(15(2)24(20-14)11-12-26)13-22-7-9-23(10-8-22)18-4-3-17-19-5-6-25(17)21-18/h3-6,26H,7-13H2,1-2H3
• InChIKey: BFTJEUYUXSLZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl}ethanol
• 别名: 2-{4-[(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74701
• LogD (pH = 7.4): 0.77792186
• Log P: 0.99575627
• 摩尔折射率: 124.1153 cm^3
• 极化性: 37.68993 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.79
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 5