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

• ChemBase编号: 845288
• 分子式: C22H19ClN4O3
• 平均质量: 422.86426
• 单一同位素质量: 422.11456817
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H19ClN4O3/c1-26-20(28)9-8-19(25-26)22(30)27-11-10-14-6-7-16(12-15(14)13-27)24-21(29)17-4-2-3-5-18(17)23/h2-9,12H,10-11,13H2,1H3,(H,24,29)
• InChIKey: BUDHUACVEIGQQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.19789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9870732
• LogD (pH = 7.4): 2.9870725
• Log P: 2.9870732
• 摩尔折射率: 117.0051 cm^3
• 极化性: 42.867035 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 1.01
• LOG S: -6.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3