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

• ChemBase编号: 538650
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C(=O)c1nccnc1)C2
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1cc2CN(CCc2n(c1=O)C)C(=O)c1cnccn1
• InChI: InChI=1S/C25H24N6O2/c1-16-11-17(2)31(28-16)20-6-4-5-18(12-20)21-13-19-15-30(10-7-23(19)29(3)24(21)32)25(33)22-14-26-8-9-27-22/h4-6,8-9,11-14H,7,10,15H2,1-3H3
• InChIKey: WRHWNYSNMJTYLR-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-(pyrazine-2-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-(pyrazine-2-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-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7606721
• LogD (pH = 7.4): 0.7619696
• Log P: 0.7619862
• 摩尔折射率: 127.5033 cm^3
• 极化性: 47.48009 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -5.32
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3