5-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 756006
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1n2c(cc1CN1CCN(c3cc(=O)[nH]nc3)CC1)CNCCC2
• Canonical SMILES: O=c1[nH]ncc(c1)N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H23N7O/c24-16-9-14(11-18-19-16)22-6-4-21(5-7-22)12-13-8-15-10-17-2-1-3-23(15)20-13/h8-9,11,17H,1-7,10,12H2,(H,19,24)
• InChIKey: VVTUUFGODRCCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-[4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.387221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9633965
• LogD (pH = 7.4): -2.467877
• Log P: -1.3228701
• 摩尔折射率: 104.7209 cm^3
• 极化性: 34.70617 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: -1.16
• LOG S: -1.92
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3