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

• ChemBase编号: 459594
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c12c(=O)[nH][nH]c1CCN(CC1(CCNC1)O)CC2
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)CC1(O)CNCC1
• InChI: InChI=1S/C12H20N4O2/c17-11-9-1-5-16(6-2-10(9)14-15-11)8-12(18)3-4-13-7-12/h13,18H,1-8H2,(H2,14,15,17)
• InChIKey: QNEDUOXTYOCZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxypyrrolidin-3-yl)methyl]-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-[(3-hydroxypyrrolidin-3-yl)methyl]-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(3-hydroxypyrrolidin-3-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: 11.612194
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.5880823
• LogD (pH = 7.4): -5.581182
• Log P: -2.4410267
• 摩尔折射率: 79.695 cm^3
• 极化性: 26.445889 Å^3
• 极化表面积: 76.63 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: 4
• Log P: -0.17
• LOG S: -2.21
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2