{7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 496882
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1(c2ncc(c3c4OC(Cc4ccc3)CN)cc2)cnnc1
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H15N5O/c17-7-13-6-11-2-1-3-14(16(11)22-13)12-4-5-15(18-8-12)21-9-19-20-10-21/h1-5,8-10,13H,6-7,17H2
• InChIKey: QYSYAZSDXSQYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-[6-(1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({7-[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Log P: 0.9449696
• Molar Refractivity: 94.9082 cm^3
• Polarizability: 32.836704 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0233033
• LogD (pH = 7.4): -0.93522656

供应商提供(Chembridge)

• Log P: 0.4
• LOG S: -0.67
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1