2-methyl-5-(4-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 582754
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2ccc(n3nnnc3)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-23-17(27)11-16(12-20-23)24-6-8-25(9-7-24)18(28)10-14-2-4-15(5-3-14)26-13-19-21-22-26/h2-5,11-13H,6-10H2,1H3
• InChIKey: JXMYDSCJRRJYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4518967
• LogD (pH = 7.4): -0.45189553
• Log P: -0.4518955
• 摩尔折射率: 106.5299 cm^3
• 极化性: 38.54172 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4