N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}thiolan-3-amine

• ChemBase ID: 794739
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(ncc(c1)CNC1CCSC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC1CSCC1
• InChI: InChI=1S/C15H19N3OS/c1-19-15-5-3-2-4-14(15)18-10-12(9-17-18)8-16-13-6-7-20-11-13/h2-5,9-10,13,16H,6-8,11H2,1H3
• InChIKey: YUVZTQRGOWUTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}thiolan-3-amine
• IUPAC Traditional name: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}thiolan-3-amine
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89287966
• LogD (pH = 7.4): 0.64357895
• Log P: 2.096535
• Molar Refractivity: 83.8726 cm^3
• Polarizability: 32.99943 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -2.42
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5