2-methyl-5-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 735170
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2cnn(c(=O)c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H19N7O/c1-12-9-15(23-14(19-12)3-4-17-23)22-7-5-21(6-8-22)13-10-16(24)20(2)18-11-13/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: LITNGDDDYAYPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]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): 0.24090558
• LogD (pH = 7.4): 0.24095356
• Log P: 0.24095419
• 摩尔折射率: 102.6608 cm^3
• 极化性: 33.268456 Å^3
• 极化表面积: 69.34 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: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.74
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 2