3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 582234
• 分子式: C24H21FN6O2
• 平均质量: 444.4609432
• 单一同位素质量: 444.17100216
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1ncnc1)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)Cn1ncnc1
• InChI: InChI=1S/C24H21FN6O2/c25-21-4-2-1-3-19(21)20-11-18-13-29(23(32)14-30-16-27-15-28-30)10-7-22(18)31(24(20)33)12-17-5-8-26-9-6-17/h1-6,8-9,11,15-16H,7,10,12-14H2
• InChIKey: AXXABBKYRFFWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[2-(1,2,4-triazol-1-yl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-6-(1H-1,2,4-triazol-1-ylacetyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4962933
• LogD (pH = 7.4): 0.6043542
• Log P: 0.6059742
• 摩尔折射率: 133.6642 cm^3
• 极化性: 45.036125 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.15
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5