N-[2-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 592894
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1=C(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2ncccc2)c3)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H21N5O3/c1-25-19(27)8-7-18(24-25)21(29)26-11-9-14-5-6-16(12-15(14)13-26)23-20(28)17-4-2-3-10-22-17/h2-6,10,12H,7-9,11,13H2,1H3,(H,23,28)
• InChIKey: OWZSDIQKWWVCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4258003
• LogD (pH = 7.4): 1.4258022
• Log P: 1.4258045
• 摩尔折射率: 108.6014 cm^3
• 极化性: 40.32831 Å^3
• 极化表面积: 94.97 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.16
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 3