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

• ChemBase编号: 610075
• 分子式: C25H19F4N5O2
• 平均质量: 497.4442728
• 单一同位素质量: 497.14748775
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1cc(n[nH]1)C(F)(F)F)C2)c1c(F)cccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccncc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C25H19F4N5O2/c26-19-4-2-1-3-17(19)18-11-16-14-33(24(36)20-12-22(32-31-20)25(27,28)29)10-7-21(16)34(23(18)35)13-15-5-8-30-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2,(H,31,32)
• InChIKey: DYMKYCXMZLPTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)-6-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorophenyl)-1-(4-pyridinylmethyl)-6-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.334198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4220204
• LogD (pH = 7.4): 2.4839082
• Log P: 2.5321174
• 摩尔折射率: 125.9249 cm^3
• 极化性: 45.027267 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.88
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4