2-({1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazol-4-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 849794
• Molecular Formular: C14H19N7O2S
• Molecular Mass: 349.41136
• Monoisotopic Mass: 349.13209388
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCC(=O)Nc1nccs1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(=O)Nc1nccs1
• InChI: InChI=1S/C14H19N7O2S/c15-9-1-3-10(4-2-9)21-8-11(19-20-21)13(23)17-7-12(22)18-14-16-5-6-24-14/h5-6,8-10H,1-4,7,15H2,(H,17,23)(H,16,18,22)/t9-,10+
• InChIKey: LHTASVGQDNHKLB-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazol-4-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazol-4-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.800235
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.986263
• LogD (pH = 7.4): -2.6899366
• Log P: -0.61708707
• Molar Refractivity: 100.3063 cm^3
• Polarizability: 33.285236 Å^3
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.65
• LOG S: -2.5
• Polar Surface Area: 127.82 Å^2
• Rotatable Bonds: 5