N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,4-dithiepan-6-amine

• ChemBase ID: 581907
• Molecular Formular: C11H19N3OS2
• Molecular Mass: 273.41806
• Monoisotopic Mass: 273.09695424
• SMILES: n1[nH]c(cc1CNC1CSCCSC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC1CSCCSC1
• InChI: InChI=1S/C11H19N3OS2/c1-15-6-10-4-9(13-14-10)5-12-11-7-16-2-3-17-8-11/h4,11-12H,2-3,5-8H2,1H3,(H,13,14)
• InChIKey: RRLRIZQRQCBDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.784074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6026216
• LogD (pH = 7.4): 0.11036264
• Log P: 0.66663796
• Molar Refractivity: 76.2752 cm^3
• Polarizability: 29.478086 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -0.85
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5