N-({7-[3-(4-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 518796
• 分子式: C28H24FN5O3
• 平均质量: 497.5202632
• 单一同位素质量: 497.18631787
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)Cc2c(c(CNC(=O)c3n[nH]c(=O)cc3)c(nc2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C28H24FN5O3/c1-17-24(15-31-27(36)25-9-10-26(35)33-32-25)23-11-12-34(16-21(23)14-30-17)28(37)20-4-2-3-19(13-20)18-5-7-22(29)8-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,31,36)(H,33,35)
• InChIKey: QOCJFRVBVRJPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(4-fluorophenyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({7-[3-(4-fluorophenyl)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-({7-[(4'-fluoro-3-biphenylyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Log P: 2.5698822
• 摩尔折射率: 138.145 cm^3
• 极化性: 52.23076 Å^3
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.697151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.399064
• LogD (pH = 7.4): 2.5652735

Provided by Chembridge

• Log P: 2.3
• LOG S: -7.59
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2