N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 762538
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1=NNC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/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/h3-7,10-11,24H,8-9,12H2,1-2H3,(H,23,28)(H,26,27)
• InChIKey: BXLPAJBHRDKDJD-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-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641824
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3713322
• LogD (pH = 7.4): 3.3713102
• Log P: 3.3713324
• 摩尔折射率: 108.6764 cm^3
• 极化性: 43.48773 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: 2.25
• LOG S: -3.85
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4