N-methyl-N-(quinoxalin-2-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 659830
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H17N5O/c1-22(17(23)16-12-5-4-8-13(12)20-21-16)10-11-9-18-14-6-2-3-7-15(14)19-11/h2-3,6-7,9H,4-5,8,10H2,1H3,(H,20,21)
• InChIKey: HBDHJLVVUZEDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8647968
• LogD (pH = 7.4): 1.8648288
• Log P: 1.8648293
• Molar Refractivity: 86.6407 cm^3
• Polarizability: 33.616573 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.02
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3