6-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 615871
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12c(=O)[nH][nH]c1CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-19(2,24)10-7-14-3-5-15(6-4-14)13-22-11-8-16-17(9-12-22)20-21-18(16)23/h3-6,24H,7-13H2,1-2H3,(H2,20,21,23)
• InChIKey: PLQLFBRSIQAMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[4-(3-hydroxy-3-methylbutyl)benzyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.541536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8775694
• LogD (pH = 7.4): -0.4119122
• Log P: 1.4265621
• 摩尔折射率: 108.0636 cm^3
• 极化性: 36.97807 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.76
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5