N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-b]pyridazine-3-carboxamide

• ChemBase编号: 766135
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n2c(nc1)cccn2)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc2n1nccc2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H16N6O/c1-22(18(25)16-12-19-17-4-2-9-21-24(16)17)13-14-5-7-15(8-6-14)23-11-3-10-20-23/h2-12H,13H2,1H3
• InChIKey: YSMCWJXOLMVWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}imidazo[1,2-b]pyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}imidazo[1,2-b]pyridazine-3-carboxamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]imidazo[1,2-b]pyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6811343
• LogD (pH = 7.4): 1.6812563
• Log P: 1.6812578
• 摩尔折射率: 105.4972 cm^3
• 极化性: 35.581627 Å^3
• 极化表面积: 68.32 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: 0.89
• LOG S: -2.38
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4