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

• ChemBase编号: 777912
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(ncc(cc1=O)N(C)C)C(C(=O)NC1CCCCC1)CC
• Canonical SMILES: CCC(n1ncc(cc1=O)N(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-4-14(16(22)18-12-8-6-5-7-9-12)20-15(21)10-13(11-17-20)19(2)3/h10-12,14H,4-9H2,1-3H3,(H,18,22)
• InChIKey: IXFBXKUQOHHROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.427152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3876001
• LogD (pH = 7.4): 1.3876003
• Log P: 1.3876003
• 摩尔折射率: 87.3874 cm^3
• 极化性: 32.795654 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: 1.4
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5