5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 620203
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N8O2/c1-11-8-12(2)25-15(20-21-17(25)19-11)16(27)24-6-4-23(5-7-24)13-9-14(26)22(3)18-10-13/h8-10H,4-7H2,1-3H3
• InChIKey: SJKVLAXMGDDQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8874125
• LogD (pH = 7.4): -1.8874115
• Log P: -1.8874115
• 摩尔折射率: 103.7098 cm^3
• 极化性: 35.962128 Å^3
• 极化表面积: 99.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -2.06
• LOG S: -1.44
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 2