N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide

• ChemBase编号: 361173
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(NC(=O)N2CCN(c3nn4c(ncc4)cc3)CC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCN(CC1)c1ccc2n(n1)ccn2)C
• InChI: InChI=1S/C18H24N8O/c1-4-14-13(2)17(23(3)21-14)20-18(27)25-11-9-24(10-12-25)16-6-5-15-19-7-8-26(15)22-16/h5-8H,4,9-12H2,1-3H3,(H,20,27)
• InChIKey: JUWRUVWPLIDDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1597035
• LogD (pH = 7.4): 2.1991346
• Log P: 2.1996653
• 摩尔折射率: 126.3851 cm^3
• 极化性: 37.910408 Å^3
• 极化表面积: 83.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 83.59 Å^2
• 可自由旋转的化学键: 3