1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 776318
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(C(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)C)ccc(=O)n1C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)n(n2)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N4O2/c1-10-7-13(17-14(8-10)11(2)12(3)20-17)9-19-18(24)15-5-6-16(23)22(4)21-15/h5-8,20H,9H2,1-4H3,(H,19,24)
• InChIKey: HLJKREGHEZJHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3527453
• LogD (pH = 7.4): 2.3527453
• Log P: 2.3527453
• 摩尔折射率: 94.7791 cm^3
• 极化性: 35.87848 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.85
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3