2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 533615
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12n(cc(n1)Cn1c(=O)cc(N3Cc4c(CC3)cccc4)cn1)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H21N5O/c1-16-5-4-9-26-14-19(24-22(16)26)15-27-21(28)11-20(12-23-27)25-10-8-17-6-2-3-7-18(17)13-25/h2-7,9,11-12,14H,8,10,13,15H2,1H3
• InChIKey: IZEWGKAOWAYIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1790134
• LogD (pH = 7.4): 2.2910645
• Log P: 2.472358
• 摩尔折射率: 111.484 cm^3
• 极化性: 40.66397 Å^3
• 极化表面积: 53.21 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: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3