2,5-dioxo-6-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 764526
• 分子式: C17H11N5O2S
• 平均质量: 349.36654
• 单一同位素质量: 349.06334562
• SMILES: c12c(=O)n(Cc3c(n[nH]c3)c3sccc3)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H11N5O2S/c18-7-10-6-12-13(20-16(10)23)3-4-22(17(12)24)9-11-8-19-21-15(11)14-2-1-5-25-14/h1-6,8H,9H2,(H,19,21)(H,20,23)
• InChIKey: WYWDGKCTLTYHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.84039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8593453
• LogD (pH = 7.4): 0.84586227
• Log P: 0.8595448
• 摩尔折射率: 94.6174 cm^3
• 极化性: 35.26672 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: -0.02
• LOG S: -3.31
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3