2-methyl-6-[1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 637343
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2nn(c(=O)cc2)C)nc(nn1CCc1ccccc1)Cn1ncnc1
• Canonical SMILES: Cn1nc(ccc1=O)c1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H18N8O/c1-24-17(27)8-7-15(22-24)18-21-16(11-25-13-19-12-20-25)23-26(18)10-9-14-5-3-2-4-6-14/h2-8,12-13H,9-11H2,1H3
• InChIKey: QKFHNWYNSOORCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6026803
• LogD (pH = 7.4): 1.6028905
• Log P: 1.6028932
• 摩尔折射率: 124.7232 cm^3
• 极化性: 36.859814 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.29
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 6