N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,4-dithiepan-6-amine

• ChemBase ID: 355858
• Molecular Formular: C12H21N3OS2
• Molecular Mass: 287.44464
• Monoisotopic Mass: 287.11260431
• SMILES: c1(n(ncc1)C)C(NC1CSCCSC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC1CSCCSC1
• InChI: InChI=1S/C12H21N3OS2/c1-15-12(3-4-13-15)11(7-16-2)14-10-8-17-5-6-18-9-10/h3-4,10-11,14H,5-9H2,1-2H3
• InChIKey: JXEMVLATJZYOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,4-dithiepan-6-amine
• IUPAC Traditional name: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,4-dithiepan-6-amine
• Synonyms: 1,4-dithiepan-6-yl[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3324379
• LogD (pH = 7.4): 0.36016044
• Log P: 0.8458569
• Molar Refractivity: 91.16 cm^3
• Polarizability: 31.24157 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: 0.83
• LOG S: -0.99
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5