N-{3-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 384411
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1c(N2CCN(C(=O)c3cc(NC(=O)C4CCCC4)ccc3)CC2)cn[nH]c1=O
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C21H25N5O3/c27-19-13-18(14-22-24-19)25-8-10-26(11-9-25)21(29)16-6-3-7-17(12-16)23-20(28)15-4-1-2-5-15/h3,6-7,12-15H,1-2,4-5,8-11H2,(H,23,28)(H,24,27)
• InChIKey: ZTOULHCSVDIWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{3-[4-(6-oxo-1H-pyridazin-4-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide
• 别名: N-(3-{[4-(6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]carbonyl}phenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.379163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2134762
• LogD (pH = 7.4): 1.2130791
• Log P: 1.2134826
• 摩尔折射率: 112.1111 cm^3
• 极化性: 40.820297 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.42
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4