1-{imidazo[1,2-b]pyridazine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 619372
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cnc2n1nccc2)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(19-15-22-20-6-3-9-23-26(19)20)25-12-10-24(11-13-25)18-8-7-16-4-1-2-5-17(16)14-18/h1-6,9,15,18H,7-8,10-14H2
• InChIKey: GVYPIIQCYXZUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-b]pyridazine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{imidazo[1,2-b]pyridazine-3-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}imidazo[1,2-b]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25124878
• LogD (pH = 7.4): 1.9020196
• Log P: 2.2754443
• 摩尔折射率: 115.5214 cm^3
• 极化性: 39.47206 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2