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

• ChemBase编号: 863054
• 分子式: C19H13N5O2
• 平均质量: 343.33882
• 单一同位素质量: 343.10692468
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C19H13N5O2/c20-10-13-8-15-16(21-18(13)25)6-7-24(19(15)26)11-14-9-17(23-22-14)12-4-2-1-3-5-12/h1-9H,11H2,(H,21,25)(H,22,23)
• InChIKey: XWSWLWZRQUPUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0020931
• LogD (pH = 7.4): 0.98871326
• Log P: 1.0023979
• 摩尔折射率: 97.605 cm^3
• 极化性: 36.57194 Å^3
• 极化表面积: 101.88 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: 2
• Log P: 0.15
• LOG S: -3.41
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3