N-(2-oxoazepan-3-yl)-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 843708
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(NC1C(=O)NCCCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H18N4O2/c21-15(19-14-3-1-2-9-17-16(14)22)12-6-4-11(5-7-12)13-8-10-18-20-13/h4-8,10,14H,1-3,9H2,(H,17,22)(H,18,20)(H,19,21)
• InChIKey: WQGUJXODNQOYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(2-oxoazepan-3-yl)-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807368
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3417121
• LogD (pH = 7.4): 1.341859
• Log P: 1.341861
• Molar Refractivity: 83.1755 cm^3
• Polarizability: 32.442387 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.22
• LOG S: -2.5
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3