N-methyl-N-(quinoxalin-2-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 434243
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N7O/c1-25(11-14-10-21-16-4-2-3-5-17(16)22-14)19(27)18-12-26(24-23-18)15-8-6-13(20)7-9-15/h2-5,10,12-13,15H,6-9,11,20H2,1H3/t13-,15+
• InChIKey: JFBFUJZTPFLTKE-OTVXOJSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinoxalin-2-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-(quinoxalin-2-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-methyl-N-(quinoxalin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8864106
• LogD (pH = 7.4): -1.5996304
• Log P: 1.1415205
• Molar Refractivity: 111.6422 cm^3
• Polarizability: 39.869324 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.4
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 4