{[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 729352
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cnc2n1nccc2)C
• InChI: InChI=1S/C18H24N8O/c1-23(2)12-16-21-22-17(24(16)3)13-6-5-9-25(11-13)18(27)14-10-19-15-7-4-8-20-26(14)15/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
• InChIKey: RRSAUYASJNQOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({5-[1-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4587615
• LogD (pH = 7.4): -0.4722297
• Log P: -0.42104188
• 摩尔折射率: 114.5432 cm^3
• 极化性: 38.086246 Å^3
• 极化表面积: 84.45 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: 6
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.49
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4