N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 574424
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: n1c(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)ccc(=O)n1C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C15H22N4O3/c1-15(2,3)9-19-8-10(7-13(19)21)16-14(22)11-5-6-12(20)18(4)17-11/h5-6,10H,7-9H2,1-4H3,(H,16,22)
• InChIKey: QQAAWNCJJBEMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.685637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16905764
• LogD (pH = 7.4): 0.16905756
• Log P: 0.16905776
• 摩尔折射率: 82.091 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 82.08 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: 1
• Log P: 0.74
• LOG S: -2.61
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4