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

• ChemBase编号: 835907
• 分子式: C26H24FN5O2
• 平均质量: 457.4994632
• 单一同位素质量: 457.19140325
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cn(nc1)CC)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C26H24FN5O2/c1-2-31-17-20(14-29-31)25(33)30-12-9-24-19(16-30)13-22(21-5-3-4-6-23(21)27)26(34)32(24)15-18-7-10-28-11-8-18/h3-8,10-11,13-14,17H,2,9,12,15-16H2,1H3
• InChIKey: GVKXQNAAKITGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-1H-pyrazole-4-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-(1-ethylpyrazole-4-carbonyl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-ethyl-1H-pyrazol-4-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): 1.7194123
• LogD (pH = 7.4): 1.8272839
• Log P: 1.8289014
• 摩尔折射率: 140.4103 cm^3
• 极化性: 47.446518 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: 2.54
• LOG S: -5.18
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4