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

• ChemBase ID: 385778
• Molecular Formular: C16H20N8OS
• Molecular Mass: 372.448
• Monoisotopic Mass: 372.1480783
• SMILES: c1(c(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: O=C(c1c(C)c(sc1n1cnnn1)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H20N8OS/c1-10-11(2)26-16(24-9-19-21-22-24)14(10)15(25)20-12-3-5-13(6-4-12)23-7-17-18-8-23/h7-9,12-13H,3-6H2,1-2H3,(H,20,25)/t12-,13-
• InChIKey: ZLZNXXOBWCTTBM-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569498
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2395737
• LogD (pH = 7.4): 1.2398326
• Log P: 1.2398359
• Molar Refractivity: 101.8793 cm^3
• Polarizability: 35.918736 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -2.45
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 4