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

• ChemBase编号: 509141
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1n[nH]c(=O)cc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)[nH]n2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-13-10-16(12-23-22(28)18-8-9-19(27)26-25-18)21-17(11-13)14(2)20(24-21)15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: MYLRXULUVBIYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4967098
• LogD (pH = 7.4): 3.494799
• Log P: 3.4967344
• 摩尔折射率: 109.7464 cm^3
• 极化性: 43.252377 Å^3
• 极化表面积: 86.35 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: 3
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.64
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4