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

• ChemBase ID: 635792
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C21H25N5O/c1-13-14(2)23-19-11-15(9-10-18(19)22-13)21(27)26(3)12-20-16-7-5-4-6-8-17(16)24-25-20/h9-11H,4-8,12H2,1-3H3,(H,24,25)
• InChIKey: SLSGBSSALHHQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.630669
• LogD (pH = 7.4): 2.6308544
• Log P: 2.6308568
• Molar Refractivity: 105.3977 cm^3
• Polarizability: 40.82056 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: 2.61
• LOG S: -4.08
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3