4-[3-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase ID: 502779
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)C1Oc2c(C1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1Cc2c(O1)cccc2)C1CC1
• InChI: InChI=1S/C19H18N4O/c1-12-10-15(8-9-20-12)23-19(21-18(22-23)13-6-7-13)17-11-14-4-2-3-5-16(14)24-17/h2-5,8-10,13,17H,6-7,11H2,1H3
• InChIKey: UOHWIDRHTFJSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC Traditional name: 4-[3-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-triazol-1-yl]-2-methylpyridine
• Synonyms: 4-[3-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9396576
• LogD (pH = 7.4): 2.7757595
• Log P: 3.4216316
• Molar Refractivity: 91.5097 cm^3
• Polarizability: 35.246075 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.37
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3