6-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 511717
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1=C(C(=O)NC(CN2Cc3c(CC2)cccc3)C)CCC(=O)N1
• Canonical SMILES: CC(NC(=O)C1=NNC(=O)CC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-12(18-17(23)15-6-7-16(22)20-19-15)10-21-9-8-13-4-2-3-5-14(13)11-21/h2-5,12H,6-11H2,1H3,(H,18,23)(H,20,22)
• InChIKey: OGMFXJURTQEKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2299668
• LogD (pH = 7.4): 0.5223283
• Log P: 1.1536092
• 摩尔折射率: 88.2413 cm^3
• 极化性: 33.723343 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.05
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4