6-[(1-ethyl-1H-indazol-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 720543
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12c(=O)n(Cc3nn(c4c3cccc4)CC)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C19H15N5O2/c1-2-24-17-6-4-3-5-13(17)16(22-24)11-23-8-7-15-14(19(23)26)9-12(10-20)18(25)21-15/h3-9H,2,11H2,1H3,(H,21,25)
• InChIKey: IJGRANJMLNNFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-ethyl-1H-indazol-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(1-ethylindazol-3-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1-ethyl-1H-indazol-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6299752
• LogD (pH = 7.4): 0.6164717
• Log P: 0.63015485
• 摩尔折射率: 108.7334 cm^3
• 极化性: 36.732204 Å^3
• 极化表面积: 91.02 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.32
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 3