4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}thiomorpholine

• ChemBase ID: 859251
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1(nccc1)Cc1c(CN2CCSCC2)cccc1
• Canonical SMILES: S1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C15H19N3S/c1-2-5-15(13-18-7-3-6-16-18)14(4-1)12-17-8-10-19-11-9-17/h1-7H,8-13H2
• InChIKey: KSBAYMXFKKZHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}thiomorpholine
• Synonyms: 4-[2-(1H-pyrazol-1-ylmethyl)benzyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1541393
• LogD (pH = 7.4): 1.6190034
• Log P: 2.4281344
• Molar Refractivity: 93.4768 cm^3
• Polarizability: 31.567726 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.91
• LOG S: -1.82
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4