6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 640793
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1n[nH]c2c1CCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H13N5O2/c17-7-9-6-11-12(18-15(9)22)4-5-21(16(11)23)8-14-10-2-1-3-13(10)19-20-14/h4-6H,1-3,8H2,(H,18,22)(H,19,20)
• InChIKey: NBWSFJIMVPUXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09771339
• LogD (pH = 7.4): -0.11111232
• Log P: -0.09742782
• 摩尔折射率: 85.3538 cm^3
• 极化性: 30.323423 Å^3
• 极化表面积: 101.88 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: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.47
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 2