5-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-3-carboxamide

• ChemBase ID: 665134
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc(sc1)C(C)C
• Canonical SMILES: O=C(c1csc(c1)C(C)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H22N4OS/c1-11(2)15-7-12(8-22-15)16(21)19-13-3-5-14(6-4-13)20-9-17-18-10-20/h7-11,13-14H,3-6H2,1-2H3,(H,19,21)/t13-,14-
• InChIKey: ZHWQKXIVRNYGCK-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]thiophene-3-carboxamide
• Synonyms: 5-isopropyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2543197
• LogD (pH = 7.4): 2.2545786
• Log P: 2.254582
• Molar Refractivity: 89.7389 cm^3
• Polarizability: 33.064888 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.38
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4