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

• ChemBase编号: 563235
• 分子式: C20H17FN6O2
• 平均质量: 392.3863832
• 单一同位素质量: 392.13970203
• SMILES: c1(c(nc([nH]1)CNC(=O)C1=NNC(=O)CC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H17FN6O2/c21-13-5-3-4-12(10-13)18-19(14-6-1-2-9-22-14)25-16(24-18)11-23-20(29)15-7-8-17(28)27-26-15/h1-6,9-10H,7-8,11H2,(H,23,29)(H,24,25)(H,27,28)
• InChIKey: ODMUIIHMNBDLKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.817447
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5172296
• LogD (pH = 7.4): 1.5438812
• Log P: 1.5443796
• 摩尔折射率: 102.241 cm^3
• 极化性: 41.259003 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.82
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 5