2-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-4-carboxamide

• ChemBase ID: 515771
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2cc(ncc2)CCC)CC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H23N5O/c1-2-3-15-10-13(8-9-18-15)17(23)21-14-4-6-16(7-5-14)22-11-19-20-12-22/h8-12,14,16H,2-7H2,1H3,(H,21,23)/t14-,16-
• InChIKey: YLUQNDZHVDDDDH-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-propyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyridine-4-carboxamide
• Synonyms: 2-propyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1450866
• LogD (pH = 7.4): 1.155361
• Log P: 1.1554937
• Molar Refractivity: 90.2437 cm^3
• Polarizability: 33.489113 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.62
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5