N-methyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}thian-4-amine

• ChemBase ID: 685373
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C14H19N3OS/c1-17(11-5-8-19-9-6-11)10-12-2-3-14(18-12)13-4-7-15-16-13/h2-4,7,11H,5-6,8-10H2,1H3,(H,15,16)
• InChIKey: SEKVOONOAUMHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.213255
• LogD (pH = 7.4): 0.2623021
• Log P: 2.0848103
• Molar Refractivity: 79.7738 cm^3
• Polarizability: 31.718708 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.26
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4