3-{1-[(3-chlorophenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 549629
• Molecular Formular: C18H17ClN4O
• Molecular Mass: 340.80678
• Monoisotopic Mass: 340.10908886
• SMILES: n1c(n(nc1c1cnccc1)Cc1cc(Cl)ccc1)C1COCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1C1CCOC1)c1cccnc1
• InChI: InChI=1S/C18H17ClN4O/c19-16-5-1-3-13(9-16)11-23-18(15-6-8-24-12-15)21-17(22-23)14-4-2-7-20-10-14/h1-5,7,9-10,15H,6,8,11-12H2
• InChIKey: IBGDKKATHWYLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chlorophenyl)methyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(3-chlorophenyl)methyl]-5-(oxolan-3-yl)-1,2,4-triazol-3-yl}pyridine
• Synonyms: 3-[1-(3-chlorobenzyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3159056
• LogD (pH = 7.4): 3.3226268
• Log P: 3.3227134
• Molar Refractivity: 115.2435 cm^3
• Polarizability: 36.10054 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.16
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4