N-cyclopentyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]butanamide

• ChemBase编号: 864642
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1(ncc(cc1=O)N(C)C)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1ncc(cc1=O)N(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-4-13(15(21)17-11-7-5-6-8-11)19-14(20)9-12(10-16-19)18(2)3/h9-11,13H,4-8H2,1-3H3,(H,17,21)
• InChIKey: YSTPXSLYJQHZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]butanamide
• IUPAC传统名: N-cyclopentyl-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]butanamide
• 别名: N-cyclopentyl-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.388782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94303143
• LogD (pH = 7.4): 0.94303167
• Log P: 0.94303167
• 摩尔折射率: 82.7864 cm^3
• 极化性: 30.959517 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.05
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5