1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 441029
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C16H23N5OS/c1-11(9-14-3-2-8-23-14)18-16(22)15-10-21(20-19-15)13-6-4-12(17)5-7-13/h2-3,8,10-13H,4-7,9,17H2,1H3,(H,18,22)/t11?,12-,13+
• InChIKey: OXKNLBVYWHYAQP-YHWZYXNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8992166
• LogD (pH = 7.4): -0.611342
• Log P: 1.9710726
• Molar Refractivity: 102.0494 cm^3
• Polarizability: 34.6675 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.23
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5