N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 664560
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c20-14-6-8-15(9-7-14)25-11-16(23-24-25)19(26)21-10-18-22-17(12-27-18)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10,20H2,(H,21,26)/t14-,15+
• InChIKey: OMPOMLUNIGVYHJ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.475311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75227445
• LogD (pH = 7.4): -0.46267068
• Log P: 2.0547745
• Molar Refractivity: 115.1749 cm^3
• Polarizability: 41.02767 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.44
• LOG S: -3.22
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5