5-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 414703
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(nnn(c1)Cc1cc2[nH]c(=O)[nH]c2cc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nnn(c1)Cc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H16N6O/c1-2-11-3-5-13(18-8-11)16-10-23(22-21-16)9-12-4-6-14-15(7-12)20-17(24)19-14/h3-8,10H,2,9H2,1H3,(H2,19,20,24)
• InChIKey: NSRVCBTZMHZGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[4-(5-ethylpyridin-2-yl)-1,2,3-triazol-1-yl]methyl}-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-{[4-(5-ethylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.725103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0760942
• LogD (pH = 7.4): 3.0761082
• Log P: 3.0761104
• 摩尔折射率: 103.7453 cm^3
• 极化性: 34.710144 Å^3
• 极化表面积: 84.73 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: 1.54
• LOG S: -2.85
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4