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

• ChemBase ID: 768499
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}piperidin-1-yl)acetamide
• IUPAC Traditional name: 2-(4-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepine-6-carbonyl}piperidin-1-yl)acetamide
• Synonyms: 2-{4-[(3-oxo-2,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepin-6(1H)-yl)carbonyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.386963
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3071485
• LogD (pH = 7.4): -2.8006644
• Log P: -2.576382
• Molar Refractivity: 96.1264 cm^3
• Polarizability: 32.294888 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.6
• LOG S: -2.34
• Polar Surface Area: 115.29 Å^2
• Rotatable Bonds: 3