2-(1H-pyrazol-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane

• ChemBase ID: 489473
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(nccc1)CC1OCCCN(Cc2ncsc2)C1
• Canonical SMILES: C1CCN(CC(O1)Cn1cccn1)Cc1cscn1
• InChI: InChI=1S/C13H18N4OS/c1-3-15-17(5-1)9-13-8-16(4-2-6-18-13)7-12-10-19-11-14-12/h1,3,5,10-11,13H,2,4,6-9H2
• InChIKey: KSUYGYLIJGIRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4378274
• LogD (pH = 7.4): 0.7068882
• Log P: 0.78571457
• Molar Refractivity: 85.8894 cm^3
• Polarizability: 28.82638 Å^3
• Polar Surface Area: 43.18 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: 0.79
• LOG S: -0.9
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4