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

• ChemBase编号: 656877
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1nn(c(=O)cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)n(n2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-14-11-17(13-24-23(29)19-9-10-20(28)27(3)26-19)22-18(12-14)15(2)21(25-22)16-7-5-4-6-8-16/h4-12,25H,13H2,1-3H3,(H,24,29)
• InChIKey: XIJHJJMMBGKSOR-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]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.218702
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7204103
• LogD (pH = 7.4): 3.7204103
• Log P: 3.7204103
• 摩尔折射率: 114.6431 cm^3
• 极化性: 45.098534 Å^3
• 极化表面积: 77.56 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: 2.96
• LOG S: -4.54
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4