6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 483270
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(c(nn(c1)C)C)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: Cn1nc(c(c1)Cn1ccc2c(c1=O)cccn2)C
• InChI: InChI=1S/C14H14N4O/c1-10-11(8-17(2)16-10)9-18-7-5-13-12(14(18)19)4-3-6-15-13/h3-8H,9H2,1-2H3
• InChIKey: LYSISKTXFWGQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,6-naphthyridin-5-one
• 别名: 6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84391785
• LogD (pH = 7.4): 0.84755135
• Log P: 0.84759784
• 摩尔折射率: 83.836 cm^3
• 极化性: 26.818594 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.64
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2