5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 348994
• 分子式: C17H13N5O3
• 平均质量: 335.31682
• 单一同位素质量: 335.1018393
• SMILES: c1(c2n(ncn2)c2cc3c(OCCO3)cc2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13N5O3/c1-10-13(6-11(8-18)17(23)21-10)16-19-9-20-22(16)12-2-3-14-15(7-12)25-5-4-24-14/h2-3,6-7,9H,4-5H2,1H3,(H,21,23)
• InChIKey: SEKKAKVDWPVKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 91.2654 cm^3
• 极化性: 33.667774 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.4281263
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83215725
• LogD (pH = 7.4): 0.5935772
• Log P: 0.8366681