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

• ChemBase编号: 540631
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C)C1COCC1
• InChI: InChI=1S/C25H28N4O3/c1-16-11-17(2)29(26-16)21-6-4-5-18(12-21)22-13-20-14-28(24(30)19-8-10-32-15-19)9-7-23(20)27(3)25(22)31/h4-6,11-13,19H,7-10,14-15H2,1-3H3
• InChIKey: QGKXOSFIGIAMGX-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-(oxolane-3-carbonyl)-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-(oxolane-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-(tetrahydro-3-furanylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0883368
• LogD (pH = 7.4): 1.0896343
• Log P: 1.0896509
• 摩尔折射率: 125.5143 cm^3
• 极化性: 47.21675 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.42
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3