N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 785275
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H19N5O2/c24-17(16-18(25)21-14-9-5-4-8-13(14)20-16)19-10-15-11-6-2-1-3-7-12(11)22-23-15/h4-5,8-9H,1-3,6-7,10H2,(H,19,24)(H,21,25)(H,22,23)
• InChIKey: GGFSWDSGYNQGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.968859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.376214
• LogD (pH = 7.4): 2.3762162
• Log P: 2.3763285
• Molar Refractivity: 97.3609 cm^3
• Polarizability: 34.823 Å^3
• Polar Surface Area: 99.24 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: 2.28
• LOG S: -3.61
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3