N-cyclopentyl-2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}propanamide

• ChemBase编号: 855731
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1=C(CCC(=O)N1CCNC(C(=O)NC1CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(C(NCCN1N=C(CCC1=O)c1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15(20(26)22-17-9-5-6-10-17)21-13-14-24-19(25)12-11-18(23-24)16-7-3-2-4-8-16/h2-4,7-8,15,17,21H,5-6,9-14H2,1H3,(H,22,26)
• InChIKey: OLVWCFLCUCRLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.252928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7987708
• LogD (pH = 7.4): 0.935581
• Log P: 1.6797695
• 摩尔折射率: 100.9651 cm^3
• 极化性: 39.311268 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.44
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7