5-(1H-imidazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide

• ChemBase ID: 769056
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N6O2/c24-17(16-6-5-15(25-16)9-22-8-7-18-10-22)21-13-1-3-14(4-2-13)23-11-19-20-12-23/h5-8,10-14H,1-4,9H2,(H,21,24)/t13-,14-
• InChIKey: UWLAYAAVMOOIGW-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.366934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6198196
• LogD (pH = 7.4): -0.15497595
• Log P: -0.09338162
• Molar Refractivity: 93.3137 cm^3
• Polarizability: 34.040016 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.62
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5