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

• ChemBase编号: 525583
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(=O)[nH][nH]c1CCN(Cc1nn3c(c1)CNCCC3)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H22N6O/c22-15-13-2-6-20(7-3-14(13)17-18-15)10-11-8-12-9-16-4-1-5-21(12)19-11/h8,16H,1-7,9-10H2,(H2,17,18,22)
• InChIKey: ZMQKDNMIEBTTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-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,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-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: 10.86659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.2030964
• LogD (pH = 7.4): -2.9546044
• Log P: -1.360353
• 摩尔折射率: 107.2378 cm^3
• 极化性: 32.131264 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: -0.35
• LOG S: -2.42
• 极化表面积: 81.74 Å^2
• 可自由旋转的化学键: 2