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

• ChemBase编号: 583780
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H19N7O2/c1-21-16(25)10-13(11-18-21)22-6-8-23(9-7-22)17(26)12-24-19-14-4-2-3-5-15(14)20-24/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: STXJITRVTMWCLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13574855
• LogD (pH = 7.4): -0.1357475
• Log P: -0.13574749
• 摩尔折射率: 107.9102 cm^3
• 极化性: 36.624393 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.2
• LOG S: -2.91
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 3