2-chloro-N-[2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase编号: 863754
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O3/c22-17-4-2-1-3-16(17)20(28)23-15-6-5-13-9-10-26(12-14(13)11-15)21(29)18-7-8-19(27)25-24-18/h1-6,11H,7-10,12H2,(H,23,28)(H,25,27)
• InChIKey: QRTRARZRFKAFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• 别名: 2-chloro-N-{2-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.630295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6379948
• LogD (pH = 7.4): 2.6379726
• Log P: 2.6379952
• 摩尔折射率: 111.0384 cm^3
• 极化性: 41.27921 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -5.92
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3