6-chloro-2-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 431084
• 分子式: C12H9ClN6O
• 平均质量: 288.69246
• 单一同位素质量: 288.05263662
• SMILES: n1(nc(ccc1=O)Cl)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: Clc1ccc(=O)n(n1)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C12H9ClN6O/c13-9-3-4-11(20)19(18-9)7-10-15-12(17-16-10)8-2-1-5-14-6-8/h1-6H,7H2,(H,15,16,17)
• InChIKey: ZDJQGAFLFPSTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 6-chloro-2-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 8.751573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2781546
• LogD (pH = 7.4): 1.2667797
• Log P: 1.2852349
• 摩尔折射率: 85.6968 cm^3
• 极化性: 27.715614 Å^3
• 极化表面积: 87.13 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3