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

• ChemBase编号: 476127
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c12c(=O)n(Cc3c(n[nH]c3)c3ccc(cc3)OC)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C20H15N5O3/c1-28-15-4-2-12(3-5-15)18-14(10-22-24-18)11-25-7-6-17-16(20(25)27)8-13(9-21)19(26)23-17/h2-8,10H,11H2,1H3,(H,22,24)(H,23,26)
• InChIKey: INKXYRFVJPGHLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 104.1907 cm^3
• 极化性: 39.092987 Å^3
• 极化表面积: 111.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.840393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9244203
• LogD (pH = 7.4): 0.91104174
• Log P: 0.92472553

Provided by Chembridge

• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.46