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

• ChemBase编号: 760469
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1c(=O)n(ncc1N1Cc2c(CC1)cccc2)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1ncc(cc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-15-11-21-8-6-17(15)14-24-20(25)10-19(12-22-24)23-9-7-16-4-2-3-5-18(16)13-23/h2-6,8,10-12H,7,9,13-14H2,1H3
• InChIKey: PKABQCJBXBENIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylpyridin-4-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-[(3-methylpyridin-4-yl)methyl]pyridazin-3-one
• 别名: 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(3-methyl-4-pyridinyl)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): 2.11245
• LogD (pH = 7.4): 2.3815866
• Log P: 2.3869102
• 摩尔折射率: 99.9709 cm^3
• 极化性: 36.808636 Å^3
• 极化表面积: 48.8 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: 2.75
• LOG S: -2.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3