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

• ChemBase ID: 865877
• Molecular Formular: C20H24N4S
• Molecular Mass: 352.49636
• Monoisotopic Mass: 352.17216779
• SMILES: n1(ncc(c1)CN1CCN(Cc2sccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H24N4S/c1-2-6-19(7-3-1)24-16-18(14-21-24)15-22-9-5-10-23(12-11-22)17-20-8-4-13-25-20/h1-4,6-8,13-14,16H,5,9-12,15,17H2
• InChIKey: NEHKGKKPUUSQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3548481
• LogD (pH = 7.4): 2.0169222
• Log P: 3.544895
• Molar Refractivity: 105.3804 cm^3
• Polarizability: 40.884384 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -3.09
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5