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

• ChemBase编号: 436259
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(cc(n1)CN1CCc3c(=O)[nH][nH]c3CC1)CN(Cc1cocc1)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)Cc1nn2c(c1)CN(CC2)Cc1cocc1
• InChI: InChI=1S/C19H24N6O2/c26-19-17-1-4-23(5-2-18(17)20-21-19)11-15-9-16-12-24(6-7-25(16)22-15)10-14-3-8-27-13-14/h3,8-9,13H,1-2,4-7,10-12H2,(H2,20,21,26)
• InChIKey: VRZKWSZSLOTSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5124946
• LogD (pH = 7.4): -0.54794145
• Log P: -0.1725462
• 摩尔折射率: 124.7931 cm^3
• 极化性: 38.595867 Å^3
• 极化表面积: 78.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4