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

• ChemBase编号: 411225
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(nc(ccc1=O)C)Cc1n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(=O)n(n1)Cc1ncnn1CCc1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-13-7-8-16(22)21(19-13)11-15-17-12-18-20(15)10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3
• InChIKey: IYJFCZIALIMGEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4784894
• LogD (pH = 7.4): 1.4788877
• Log P: 1.4788928
• 摩尔折射率: 96.7188 cm^3
• 极化性: 31.390627 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.78
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5