2-(4-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 768499
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c12c(=O)[nH][nH]c1CCN(C(=O)C1CCN(CC(=O)N)CC1)CC2
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCc2c(CC1)[nH][nH]c2=O
• InChI: InChI=1S/C15H23N5O3/c16-13(21)9-19-5-1-10(2-6-19)15(23)20-7-3-11-12(4-8-20)17-18-14(11)22/h10H,1-9H2,(H2,16,21)(H2,17,18,22)
• InChIKey: SIDIIQOROZXUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-{4-[(3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-6(1H)-yl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.386963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3071485
• LogD (pH = 7.4): -2.8006644
• Log P: -2.576382
• 摩尔折射率: 96.1264 cm^3
• 极化性: 32.294888 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.34
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 3