1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepane

• ChemBase ID: 423077
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: n1n(cc(n1)CN1CCN(c2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N6/c1-2-5-19(6-3-1)25-16-17(21-22-25)15-23-11-4-12-24(14-13-23)18-7-9-20-10-8-18/h1-3,5-10,16H,4,11-15H2
• InChIKey: FFDVTSDFJJJHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-4-(pyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-(4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22769473
• LogD (pH = 7.4): 1.292547
• Log P: 2.2815843
• Molar Refractivity: 100.0543 cm^3
• Polarizability: 38.214462 Å^3
• Polar Surface Area: 50.08 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: 2.18
• LOG S: -2.49
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4