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

• ChemBase ID: 681109
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1oc2c(c1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O2/c19-13-5-7-14(8-6-13)23-11-16(21-22-23)18(24)20-10-15-9-12-3-1-2-4-17(12)25-15/h1-4,9,11,13-14H,5-8,10,19H2,(H,20,24)/t13-,14+
• InChIKey: AUBWRRQWYYBPHT-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.520559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4381741
• LogD (pH = 7.4): -1.1488941
• Log P: 1.3792303
• Molar Refractivity: 104.5939 cm^3
• Polarizability: 36.67851 Å^3
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.7
• Polar Surface Area: 98.97 Å^2
• Rotatable Bonds: 4