N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 831782
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H21N7OS/c1-2-12-18-19-13(23-12)7-16-14(22)11-8-21(20-17-11)10-5-3-9(15)4-6-10/h8-10H,2-7,15H2,1H3,(H,16,22)/t9-,10+
• InChIKey: IPAKGIAJVBGXPU-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.436152
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.845472
• LogD (pH = 7.4): -2.5555878
• Log P: -0.048192725
• Molar Refractivity: 99.6011 cm^3
• Polarizability: 32.92487 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.85
• LOG S: -2.23
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 5