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

• ChemBase编号: 776977
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCn1c(nnc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCn1cnnc1C)CCc1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-15-21-19-14-23(15)10-11-24-18(25)12-17(13-20-24)22(2)9-8-16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: ZPJHOQBWDQQUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6838497
• LogD (pH = 7.4): 0.68498623
• Log P: 0.6850007
• 摩尔折射率: 100.5168 cm^3
• 极化性: 36.224895 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: 1.32
• LOG S: -2.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7