2-[2-oxo-2-(pyridin-3-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 705127
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)CC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(16-6-3-8-21-11-16)14-24-20(26)10-18(12-22-24)23-9-7-15-4-1-2-5-17(15)13-23/h1-6,8,10-12H,7,9,13-14H2
• InChIKey: WKHPWSAJHMBPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(pyridin-3-yl)ethyl]-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-[2-oxo-2-(pyridin-3-yl)ethyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[2-oxo-2-(3-pyridinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.346252
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3745404
• LogD (pH = 7.4): 1.3811527
• Log P: 1.381238
• 摩尔折射率: 100.2188 cm^3
• 极化性: 36.944214 Å^3
• 极化表面积: 65.87 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: 1.28
• LOG S: -2.82
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4