1-[(1s,4s)-4-aminocyclohexyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 846171
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H25N5OS/c19-13-5-7-14(8-6-13)23-10-16(21-22-23)18(24)20-9-12-11-25-17-4-2-1-3-15(12)17/h10-11,13-14H,1-9,19H2,(H,20,24)/t13-,14+
• InChIKey: HILYGMQSGAPVKF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.662373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15218204
• LogD (pH = 7.4): 0.13634935
• Log P: 2.692261
• Molar Refractivity: 110.4014 cm^3
• Polarizability: 37.455265 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.62
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4