N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 512733
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccc(cc1)C)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-4-6-15(7-5-14)21-19(10-2-3-11-19)18(26)20-12-13-23-17(25)9-8-16(24)22-23/h4-9,21H,2-3,10-13H2,1H3,(H,20,26)(H,22,24)
• InChIKey: QEOOWDANVSJXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.758585
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2747425
• LogD (pH = 7.4): 1.2750274
• Log P: 1.2752017
• 摩尔折射率: 100.1286 cm^3
• 极化性: 37.282974 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.24
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 6