5-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 779224
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1n2c(cc1CN1CCN(c3cc(=O)[nH]nc3)CC1)CNCC2
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H21N7O/c23-15-8-13(10-17-18-15)21-5-3-20(4-6-21)11-12-7-14-9-16-1-2-22(14)19-12/h7-8,10,16H,1-6,9,11H2,(H,18,23)
• InChIKey: ZDFZHGGBQWJBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.380192
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.231738
• LogD (pH = 7.4): -1.699326
• Log P: -1.2336
• 摩尔折射率: 99.8555 cm^3
• 极化性: 32.870193 Å^3
• 极化表面积: 77.79 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: 2
• Log P: -1.55
• LOG S: -1.49
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3