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

• ChemBase ID: 394689
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(nc(nn1c1ccncc1)C1COCC1)c1n(C2CC2)ccc1
• Canonical SMILES: n1ccc(cc1)n1nc(nc1c1cccn1C1CC1)C1CCOC1
• InChI: InChI=1S/C18H19N5O/c1-2-16(22(10-1)14-3-4-14)18-20-17(13-7-11-24-12-13)21-23(18)15-5-8-19-9-6-15/h1-2,5-6,8-10,13-14H,3-4,7,11-12H2
• InChIKey: XFKSYZSCHNJPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3080802
• LogD (pH = 7.4): 2.0531693
• Log P: 2.2551599
• Molar Refractivity: 101.9028 cm^3
• Polarizability: 35.558186 Å^3
• Polar Surface Area: 57.76 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: 1.19
• LOG S: -2.56
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4