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

• ChemBase编号: 727149
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1=C(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-12-3-1-2-11(8-12)6-7-22-10-13(9-16(22)24)19-17(25)14-4-5-15(23)21-20-14/h1-3,8,13H,4-7,9-10H2,(H,19,25)(H,21,23)
• InChIKey: DGRQKCAUEGGGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.614991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8148544
• LogD (pH = 7.4): 0.81483126
• Log P: 0.8148547
• 摩尔折射率: 92.1544 cm^3
• 极化性: 35.438076 Å^3
• 极化表面积: 90.87 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: 2
• Log P: 2.79
• LOG S: -4.14
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5