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

• ChemBase编号: 775691
• 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]c(c1)C1CC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H13N5O2/c17-7-10-5-12-13(18-15(10)22)3-4-21(16(12)23)8-11-6-14(20-19-11)9-1-2-9/h3-6,9H,1-2,8H2,(H,18,22)(H,19,20)
• InChIKey: AKKBYOBNVSZALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(5-cyclopropyl-1H-pyrazol-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: 8.840359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24617147
• LogD (pH = 7.4): -0.2595611
• Log P: -0.24587639
• 摩尔折射率: 84.7842 cm^3
• 极化性: 30.397999 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: -0.71
• LOG S: -2.41
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 3