N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 341256
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)ccc(=O)n1C
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H24N4O3/c1-20-15(22)9-8-14(19-20)17(24)18-12-10-16(23)21(11-12)13-6-4-2-3-5-7-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,18,24)
• InChIKey: XEUGKEYSOAVWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.6846485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7905928
• LogD (pH = 7.4): 0.79059273
• Log P: 0.7905929
• 摩尔折射率: 89.5639 cm^3

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.89