3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[2-(phenylsulfanyl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 425818
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C2)C(=O)CSc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C)CSc1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-19-14-20(2)32(29-19)23-9-7-8-21(15-23)25-16-22-17-31(13-12-26(22)30(3)28(25)34)27(33)18-35-24-10-5-4-6-11-24/h4-11,14-16H,12-13,17-18H2,1-3H3
• InChIKey: UVVCBNBWTBXLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[2-(phenylsulfanyl)acetyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-6-[2-(phenylsulfanyl)acetyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.79624
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9474506
• LogD (pH = 7.4): 2.9487479
• Log P: 2.9487643
• 摩尔折射率: 143.924 cm^3
• 极化性: 54.37837 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.83
• LOG S: -6.91
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5