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

• ChemBase ID: 401469
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: n1n(cc(n1)CN1CCN(Cc2sccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H23N5S/c1-2-6-18(7-3-1)24-15-17(20-21-24)14-22-9-5-10-23(12-11-22)16-19-8-4-13-25-19/h1-4,6-8,13,15H,5,9-12,14,16H2
• InChIKey: CYYXVUMHDQZCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19875744
• LogD (pH = 7.4): 1.8992826
• Log P: 3.245491
• Molar Refractivity: 103.2152 cm^3
• Polarizability: 39.989132 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.83
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5