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

• ChemBase编号: 603035
• 分子式: C25H22FN5O2
• 平均质量: 443.4728832
• 单一同位素质量: 443.17575319
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c[nH]nc1)C2)c1cc(c(cc1)F)C)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1C)c1cc2CN(CCc2n(c1=O)Cc1cccnc1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C25H22FN5O2/c1-16-9-18(4-5-22(16)26)21-10-19-15-30(24(32)20-12-28-29-13-20)8-6-23(19)31(25(21)33)14-17-3-2-7-27-11-17/h2-5,7,9-13H,6,8,14-15H2,1H3,(H,28,29)
• InChIKey: HKVPRVONVAFDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluoro-3-methylphenyl)-6-(1H-pyrazole-4-carbonyl)-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(4-fluoro-3-methylphenyl)-6-(1H-pyrazole-4-carbonyl)-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(4-fluoro-3-methylphenyl)-6-(1H-pyrazol-4-ylcarbonyl)-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.963239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7899351
• LogD (pH = 7.4): 1.8596582
• Log P: 1.8618387
• 摩尔折射率: 125.4869 cm^3
• 极化性: 45.613354 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.14
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4