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

• ChemBase编号: 856949
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCn1ncnc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCn1cncn1)CCc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-21(8-7-15-5-3-2-4-6-15)16-11-17(24)23(19-12-16)10-9-22-14-18-13-20-22/h2-6,11-14H,7-10H2,1H3
• InChIKey: ATJSHZRAXCXEQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1582825
• LogD (pH = 7.4): 1.158519
• Log P: 1.158522
• 摩尔折射率: 106.0859 cm^3
• 极化性: 34.454216 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7