6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 529432
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12c(=O)[nH][nH]c1CCN(Cc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H20N6O/c21-14-12-1-4-19(5-2-13(12)16-17-14)9-10-7-11-8-15-3-6-20(11)18-10/h7,15H,1-6,8-9H2,(H2,16,17,21)
• InChIKey: ZZZCUWSLGVAOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.863448
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.2008524
• LogD (pH = 7.4): -2.1209517
• Log P: -1.4203128
• 摩尔折射率: 102.3724 cm^3
• 极化性: 30.294561 Å^3
• 极化表面积: 74.22 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: 3
• Log P: -0.74
• LOG S: -1.98
• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 2