N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 333156
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(sc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C17H26N6OS/c1-11(2)17-20-13(10-25-17)7-8-19-16(24)15-9-23(22-21-15)14-5-3-12(18)4-6-14/h9-12,14H,3-8,18H2,1-2H3,(H,19,24)/t12-,14+
• InChIKey: PGFNYFCTTDPFBB-XBXGTLAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1746463
• LogD (pH = 7.4): -0.8852626
• Log P: 1.6832167
• Molar Refractivity: 108.903 cm^3
• Polarizability: 37.40726 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.22
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6