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

• ChemBase编号: 384312
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1=C(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2ccc(cc2)C)c3)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)C1=NN(C(=O)CC1)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H28N4O3/c1-17-3-5-18(6-4-17)7-11-23(30)26-21-9-8-19-13-14-29(16-20(19)15-21)25(32)22-10-12-24(31)28(2)27-22/h3-6,8-9,15H,7,10-14,16H2,1-2H3,(H,26,30)
• InChIKey: KXBDAENRUNYJEJ-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]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[2-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• 别名: N-{2-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.195782
• LogD (pH = 7.4): 3.195782
• Log P: 3.195782
• 摩尔折射率: 124.8239 cm^3
• 极化性: 46.665028 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.95
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5