N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 342769
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1=NNC(=O)CC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C21H19FN4O2/c1-12-16-10-13(11-23-21(28)18-8-9-19(27)26-25-18)2-7-17(16)24-20(12)14-3-5-15(22)6-4-14/h2-7,10,24H,8-9,11H2,1H3,(H,23,28)(H,26,27)
• InChIKey: IIGKYVDYXIXCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.641067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0006125
• LogD (pH = 7.4): 3.0005908
• Log P: 3.000613
• 摩尔折射率: 103.8516 cm^3
• 极化性: 41.33408 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: 1.73
• LOG S: -3.44
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 4