N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 608964
• 分子式: C16H17ClN4O3
• 平均质量: 348.78418
• 单一同位素质量: 348.0989181
• SMILES: N1(C(=O)CC(NC(=O)C2=NNC(=O)CC2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c17-12-4-2-1-3-10(12)8-21-9-11(7-15(21)23)18-16(24)13-5-6-14(22)20-19-13/h1-4,11H,5-9H2,(H,18,24)(H,20,22)
• InChIKey: FMUYHLFGGPVEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.609173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52619314
• LogD (pH = 7.4): 0.5261697
• Log P: 0.5261935
• 摩尔折射率: 87.3994 cm^3
• 极化性: 33.61286 Å^3
• 极化表面积: 90.87 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: 2.19
• LOG S: -3.67
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4