N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 608246
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)NCCn1[nH]c(=O)ccc1=O)C
• InChI: InChI=1S/C19H20N4O3/c1-11-8-12(2)18-14(10-13(3)21-15(18)9-11)19(26)20-6-7-23-17(25)5-4-16(24)22-23/h4-5,8-10H,6-7H2,1-3H3,(H,20,26)(H,22,24)
• InChIKey: MBNOGLPRONJKJJ-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]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.590717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1717631
• LogD (pH = 7.4): 1.2009828
• Log P: 1.2016203
• 摩尔折射率: 98.2074 cm^3
• 极化性: 37.567593 Å^3
• 极化表面积: 91.4 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: 3.23
• LOG S: -4.53
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4