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

• ChemBase编号: 739681
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)CCc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(CC1)[nH][nH]c2=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H22N6O2/c23-15(2-1-11-9-12-10-17-5-8-22(12)20-11)21-6-3-13-14(4-7-21)18-19-16(13)24/h9,17H,1-8,10H2,(H2,18,19,24)
• InChIKey: QYNVGTJDQMFRIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.950949
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9588566
• LogD (pH = 7.4): -2.285146
• Log P: -1.846539
• 摩尔折射率: 111.4523 cm^3
• 极化性: 33.69367 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.44
• 极化表面积: 98.81 Å^2
• 可自由旋转的化学键: 3