6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 495148
• 分子式: C27H26FN5O2
• 平均质量: 471.5260432
• 单一同位素质量: 471.20705332
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(n(c(=O)c(c2)c2c(F)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)C
• InChI: InChI=1S/C27H26FN5O2/c1-3-33-25(14-18(2)30-33)27(35)31-13-10-24-20(17-31)15-22(21-6-4-5-7-23(21)28)26(34)32(24)16-19-8-11-29-12-9-19/h4-9,11-12,14-15H,3,10,13,16-17H2,1-2H3
• InChIKey: GSISHRNXXLTFRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7706847
• LogD (pH = 7.4): 1.8786539
• Log P: 1.8802726
• 摩尔折射率: 144.8793 cm^3
• 极化性: 49.20649 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.81
• LOG S: -5.86
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4