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

• ChemBase编号: 839826
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCC1=NNC(=O)CC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C23H23FN4O2/c1-14-18-12-15(13-25-21(29)10-7-16-8-11-22(30)28-27-16)6-9-20(18)26-23(14)17-4-2-3-5-19(17)24/h2-6,9,12,26H,7-8,10-11,13H2,1H3,(H,25,29)(H,28,30)
• InChIKey: SNQVBYCLOLNETR-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}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.865803
• LogD (pH = 7.4): 2.8658679
• Log P: 2.8658814
• 摩尔折射率: 112.95 cm^3
• 极化性: 45.02851 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.8
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6