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

• ChemBase编号: 829734
• 分子式: C29H24FN5O2
• 平均质量: 493.5315632
• 单一同位素质量: 493.19140325
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)Cn1ncc3c1cccc3)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1F)Cn1ncc2c1cccc2
• InChI: InChI=1S/C29H24FN5O2/c30-25-7-3-2-6-23(25)24-15-22-18-33(28(36)19-35-27-8-4-1-5-21(27)16-32-35)14-11-26(22)34(29(24)37)17-20-9-12-31-13-10-20/h1-10,12-13,15-16H,11,14,17-19H2
• InChIKey: MIHNBWOKXKVXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-6-[2-(1H-indazol-1-yl)acetyl]-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-6-[2-(indazol-1-yl)acetyl]-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-6-(1H-indazol-1-ylacetyl)-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): 2.2018843
• LogD (pH = 7.4): 2.3097541
• Log P: 2.3113718
• 摩尔折射率: 150.8178 cm^3
• 极化性: 53.37448 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: 3.06
• LOG S: -5.57
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5