3-(3-fluorophenyl)-6-[(3-hydroxyphenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 834317
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1cc(O)ccc1)c1cc(F)ccc1)CCn1nc(cc1)C
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCn1ccc(n1)C)Cc1cccc(c1)O
• InChI: InChI=1S/C27H27FN4O2/c1-19-8-11-31(29-19)12-13-32-26-9-10-30(17-20-4-2-7-24(33)14-20)18-22(26)16-25(27(32)34)21-5-3-6-23(28)15-21/h2-8,11,14-16,33H,9-10,12-13,17-18H2,1H3
• InChIKey: AQXJBAKPBAJMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-[(3-hydroxyphenyl)methyl]-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-[(3-hydroxyphenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-(3-hydroxybenzyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.419194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.615984
• LogD (pH = 7.4): 3.051636
• Log P: 3.2382228
• 摩尔折射率: 143.5383 cm^3
• 极化性: 49.455757 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.88
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6