3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 652019
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(c2c(CNC(=O)CCc3n[nH]c(=O)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-20(9-7-19-8-10-21(29)26-25-19)24-14-17-6-3-12-23-22(17)27-13-11-16-4-1-2-5-18(16)15-27/h1-6,8,10,12H,7,9,11,13-15H2,(H,24,28)(H,26,29)
• InChIKey: BJSFXQBYYCFJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.502879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2561481
• LogD (pH = 7.4): 1.8963181
• Log P: 1.9183623
• 摩尔折射率: 113.1696 cm^3
• 极化性: 41.783688 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -5.19
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6