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

• ChemBase编号: 759298
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCCn1nnnc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCCn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-22(11-8-15-6-3-2-4-7-15)16-12-17(25)24(19-13-16)10-5-9-23-14-18-20-21-23/h2-4,6-7,12-14H,5,8-11H2,1H3
• InChIKey: FOYNZURGAKMTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[3-(1,2,3,4-tetrazol-1-yl)propyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[3-(1H-tetrazol-1-yl)propyl]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): 0.85660625
• LogD (pH = 7.4): 0.8566072
• Log P: 0.85660726
• 摩尔折射率: 110.3504 cm^3
• 极化性: 35.44689 Å^3
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 8