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

• ChemBase ID: 415177
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1cccs1
• InChI: InChI=1S/C17H25N5O2S/c1-24-9-8-21(11-15-3-2-10-25-15)17(23)16-12-22(20-19-16)14-6-4-13(18)5-7-14/h2-3,10,12-14H,4-9,11,18H2,1H3/t13-,14+
• InChIKey: LGXZQLXTIOWLAH-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[(1s,4s)-4-aminocyclohexyl]-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[(1s,4s)-4-aminocyclohexyl]-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4277805
• LogD (pH = 7.4): -1.1410285
• Log P: 1.600122
• Molar Refractivity: 108.7054 cm^3
• Polarizability: 37.22297 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -2.92
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 7