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

• ChemBase编号: 761960
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1(ncc(cc1=O)N1CCOCC1)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1ncc(cc1=O)N1CCOCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-15(17(23)19-13-5-3-4-6-13)21-16(22)11-14(12-18-21)20-7-9-24-10-8-20/h11-13,15H,2-10H2,1H3,(H,19,23)
• InChIKey: PESJNBLGTCCSSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72453105
• LogD (pH = 7.4): 0.72453123
• Log P: 0.72453123
• 摩尔折射率: 91.8609 cm^3
• 极化性: 34.6301 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.03
• LOG S: -2.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5