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

• ChemBase编号: 461666
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C19H25N3O3/c1-19(2,25)10-7-13-3-5-14(6-4-13)18(24)22-11-8-15-16(9-12-22)20-21-17(15)23/h3-6,25H,7-12H2,1-2H3,(H2,20,21,23)
• InChIKey: HIONICGXFAUDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-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)benzoyl]-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.085995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7831565
• LogD (pH = 7.4): 0.78307843
• Log P: 0.7831577
• 摩尔折射率: 108.3927 cm^3
• 极化性: 36.460518 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4