4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 865460
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc(nn1c1ccncc1)C1COCC1)CN1CCCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)CN1CCCC1)c1ccncc1
• InChI: InChI=1S/C16H21N5O/c1-2-9-20(8-1)11-15-18-16(13-5-10-22-12-13)19-21(15)14-3-6-17-7-4-14/h3-4,6-7,13H,1-2,5,8-12H2
• InChIKey: MGXJDZIEWMKZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 4-[3-(oxolan-3-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 4-[5-(pyrrolidin-1-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1277295
• LogD (pH = 7.4): 0.78956264
• Log P: 1.1063576
• Molar Refractivity: 85.4677 cm^3
• Polarizability: 32.874004 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.8
• LOG S: -1.06
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4