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

• ChemBase编号: 430992
• 分子式: C13H11N7O2S
• 平均质量: 329.33714
• 单一同位素质量: 329.06949363
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCSc1n(nnn1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCSc1nnnn1C
• InChI: InChI=1S/C13H11N7O2S/c1-19-13(16-17-18-19)23-5-4-20-3-2-10-9(12(20)22)6-8(7-14)11(21)15-10/h2-3,6H,4-5H2,1H3,(H,15,21)
• InChIKey: UQPFCPHRNDBPTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.840559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7455432
• LogD (pH = 7.4): -0.7590446
• Log P: -0.7453675
• 摩尔折射率: 98.6643 cm^3
• 极化性: 30.711666 Å^3
• 极化表面积: 116.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.06
• 极化表面积: 122.25 Å^2
• 可自由旋转的化学键: 4