6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 637884
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c12c(=O)[nH][nH]c1CCN(CC1(O)CNCCOC1)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)CC1(O)CNCCOC1
• InChI: InChI=1S/C13H22N4O3/c18-12-10-1-4-17(5-2-11(10)15-16-12)8-13(19)7-14-3-6-20-9-13/h14,19H,1-9H2,(H2,15,16,18)
• InChIKey: UJGJJRSDLUZNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-6-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: 11.200715
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -7.2237415
• LogD (pH = 7.4): -4.533445
• Log P: -2.3994017
• 摩尔折射率: 85.8731 cm^3
• 极化性: 29.002821 Å^3
• 极化表面积: 85.86 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: 5
• 质子供体: 4
• Log P: -0.16
• LOG S: -0.27
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 2