4-[1-cyclohexyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 496815
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)c1[nH]ccc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1[nH]ccc1)c1ccncc1
• InChI: InChI=1S/C17H19N5/c1-2-5-14(6-3-1)22-17(15-7-4-10-19-15)20-16(21-22)13-8-11-18-12-9-13/h4,7-12,14,19H,1-3,5-6H2
• InChIKey: BHHSRAJNKPAUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-cyclohexyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 4-[1-cyclohexyl-5-(1H-pyrrol-2-yl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 4-[1-cyclohexyl-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.692399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4409811
• LogD (pH = 7.4): 3.4420877
• Log P: 3.4421017
• Molar Refractivity: 118.1418 cm^3
• Polarizability: 33.862583 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3