1-[3-cyclopropyl-5-(2-methyl-1-benzofuran-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 502027
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(n(nc1C1CC1)CC(O)CC)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc2c(c1)cc(o2)C)C1CC1)O
• InChI: InChI=1S/C18H21N3O2/c1-3-15(22)10-21-18(19-17(20-21)12-4-5-12)13-6-7-16-14(9-13)8-11(2)23-16/h6-9,12,15,22H,3-5,10H2,1-2H3
• InChIKey: VVZSUZYMYZGXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725389
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5951974
• LogD (pH = 7.4): 3.595245
• Log P: 3.5952456
• Molar Refractivity: 110.4866 cm^3
• Polarizability: 35.287457 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.01
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5