5-(oxolan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide

• ChemBase ID: 443796
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: s1c(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H22N4O2S/c22-17(16-8-7-15(24-16)14-2-1-9-23-14)20-12-3-5-13(6-4-12)21-10-18-19-11-21/h7-8,10-14H,1-6,9H2,(H,20,22)/t12-,13-,14?
• InChIKey: PVNGNHKUDLUSQG-QSPIWVMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-(oxolan-2-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide
• Synonyms: 5-(tetrahydrofuran-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4830914
• LogD (pH = 7.4): 1.4833502
• Log P: 1.4833535
• Molar Refractivity: 94.0335 cm^3
• Polarizability: 34.98718 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.47
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4