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

• ChemBase编号: 696493
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1n[nH]c(=O)cc1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]n1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H17FN4O2/c1-12-15-10-13(11-23-21(28)18-8-9-19(27)26-25-18)6-7-17(15)24-20(12)14-4-2-3-5-16(14)22/h2-10,24H,11H2,1H3,(H,23,28)(H,26,27)
• InChIKey: JAFSJVFSPORSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697149
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1259904
• LogD (pH = 7.4): 3.1240792
• Log P: 3.126015
• 摩尔折射率: 104.9216 cm^3
• 极化性: 41.102425 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: 3.24
• LOG S: -4.71
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4