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

• ChemBase编号: 831810
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(ncc(cc1=O)N1CCNCC1)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1ncc(cc1=O)N1CCNCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-2-15(17(24)20-13-5-3-4-6-13)22-16(23)11-14(12-19-22)21-9-7-18-8-10-21/h11-13,15,18H,2-10H2,1H3,(H,20,24)
• InChIKey: JYOQGANLDTXIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6180656
• LogD (pH = 7.4): -1.1274679
• Log P: 0.40710333
• 摩尔折射率: 93.5418 cm^3
• 极化性: 35.440094 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.44
• LOG S: -2.01
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5