3-(3-acetylphenyl)-1-methyl-6-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 356832
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: c12c(n(c(=O)c(c1)c1cc(C(=O)C)ccc1)C)CCN(C2)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)C(=O)C)n1cccn1
• InChI: InChI=1S/C28H28N4O2/c1-19-14-25(32-12-5-11-29-32)9-8-23(19)17-31-13-10-27-24(18-31)16-26(28(34)30(27)3)22-7-4-6-21(15-22)20(2)33/h4-9,11-12,14-16H,10,13,17-18H2,1-3H3
• InChIKey: CPYFJPLHEDKTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-acetylphenyl)-1-methyl-6-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-acetylphenyl)-1-methyl-6-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-acetylphenyl)-1-methyl-6-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.9946575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4146571
• LogD (pH = 7.4): 2.949365
• Log P: 3.1950226
• 摩尔折射率: 137.5628 cm^3
• 极化性: 51.79287 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.75
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5