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

• ChemBase ID: 786578
• 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(cs1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C17H26N6OS/c1-11(2)15-10-25-16(20-15)7-8-19-17(24)14-9-23(22-21-14)13-5-3-12(18)4-6-13/h9-13H,3-8,18H2,1-2H3,(H,19,24)/t12-,13+
• InChIKey: KITJAMKMYMDNBS-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1736685
• LogD (pH = 7.4): -0.88524896
• Log P: 1.6831654
• Molar Refractivity: 108.903 cm^3
• Polarizability: 37.406006 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: 1.19
• LOG S: -2.86
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6