2-[(4-methoxypyridin-2-yl)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 318833
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)cc(N2Cc3c(CC2)cccc3)cn1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-19-6-8-21-17(10-19)14-24-20(25)11-18(12-22-24)23-9-7-15-4-2-3-5-16(15)13-23/h2-6,8,10-12H,7,9,13-14H2,1H3
• InChIKey: SQYXCWCONFZYOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5158743
• LogD (pH = 7.4): 1.7921649
• Log P: 1.7972894
• 摩尔折射率: 100.8707 cm^3
• 极化性: 37.56053 Å^3
• 极化表面积: 58.03 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: 2.72
• LOG S: -4.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4