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

• ChemBase编号: 771878
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1nnccc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2cccnn2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-14-11-17(13-23-22(27)19-9-6-10-24-26-19)21-18(12-14)15(2)20(25-21)16-7-4-3-5-8-16/h3-12,25H,13H2,1-2H3,(H,23,27)
• InChIKey: KIJDTQGJEKYELV-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]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.531805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6532729
• LogD (pH = 7.4): 3.6532743
• Log P: 3.6532745
• 摩尔折射率: 108.1627 cm^3
• 极化性: 42.560036 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.65
• LOG S: -4.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4