6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 363420
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCCc1c([nH]nc1C)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17N5O2/c1-10-13(11(2)21-20-10)4-3-6-22-7-5-15-14(17(22)24)8-12(9-18)16(23)19-15/h5,7-8H,3-4,6H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WDZWLEGOQIIAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.109862015
• LogD (pH = 7.4): 0.09976252
• Log P: 0.113482445
• 摩尔折射率: 92.0605 cm^3
• 极化性: 32.87182 Å^3
• 极化表面积: 101.88 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.13
• 极化表面积: 107.33 Å^2
• 可自由旋转的化学键: 4