1-[3-(1H-pyrazol-1-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 518836
• Molecular Formular: C18H23N7S
• Molecular Mass: 369.48712
• Monoisotopic Mass: 369.17356477
• SMILES: n1[nH]c(cn1)SCCNC1CCN(c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: C(NC1CCN(CC1)c1cccc(c1)n1cccn1)CSc1cnn[nH]1
• InChI: InChI=1S/C18H23N7S/c1-3-16(13-17(4-1)25-9-2-7-21-25)24-10-5-15(6-11-24)19-8-12-26-18-14-20-23-22-18/h1-4,7,9,13-15,19H,5-6,8,10-12H2,(H,20,22,23)
• InChIKey: OVCDMJVXBUMTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)phenyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-[3-(1H-pyrazol-1-yl)phenyl]-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3703957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0724356
• LogD (pH = 7.4): 0.097528964
• Log P: 0.36648485
• Molar Refractivity: 107.3535 cm^3
• Polarizability: 40.81577 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -2.9
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7