2-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase ID: 694782
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(nc(nc1C1CCN(Cc2occc2)CC1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)C1CCN(CC1)Cc1ccco1)c1ccccn1)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)19-22-20(25(23-19)18-7-3-4-10-21-18)16-8-11-24(12-9-16)14-17-6-5-13-26-17/h3-7,10,13,15-16H,8-9,11-12,14H2,1-2H3
• InChIKey: PPYNJEWRLZEFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC Traditional name: 2-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-isopropyl-1,2,4-triazol-1-yl}pyridine
• Synonyms: 2-{5-[1-(2-furylmethyl)piperidin-4-yl]-3-isopropyl-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1502302
• LogD (pH = 7.4): 2.9415917
• Log P: 3.828597
• Molar Refractivity: 102.7467 cm^3
• Polarizability: 38.623394 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -2.81
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5