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

• ChemBase ID: 338419
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(NC1C(=O)NCCCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H18N4O2/c21-15(20-14-6-1-2-7-17-16(14)22)12-5-3-4-11(8-12)13-9-18-19-10-13/h3-5,8-10,14H,1-2,6-7H2,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: MJURBJYZHDMWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833391
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.95592785
• LogD (pH = 7.4): 0.9560095
• Log P: 0.9560107
• Molar Refractivity: 83.5475 cm^3
• Polarizability: 32.442837 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: -0.06
• LOG S: -2.63
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 3