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

• ChemBase ID: 784907
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nccs1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C14H20N6OS/c15-10-1-3-11(4-2-10)20-9-12(18-19-20)14(21)17-6-5-13-16-7-8-22-13/h7-11H,1-6,15H2,(H,17,21)/t10-,11+
• InChIKey: OHCBALVUNQMVJC-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(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): -2.548738
• LogD (pH = 7.4): -2.2601435
• Log P: 0.3082731
• Molar Refractivity: 95.1101 cm^3
• Polarizability: 31.992239 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: -0.14
• LOG S: -2.73
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5