N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 560127
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H19N3O3/c21-17(16-12-3-1-4-13(12)19-20-16)18-10-11-5-6-14-15(9-11)23-8-2-7-22-14/h5-6,9H,1-4,7-8,10H2,(H,18,21)(H,19,20)
• InChIKey: QVADDVOZGRKQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.806937
• LogD (pH = 7.4): 1.8069401
• Log P: 1.806941
• Molar Refractivity: 86.6966 cm^3
• Polarizability: 32.229813 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.94
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 3