1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine

• ChemBase ID: 674433
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: n1c([nH]nc1)SCCNC1CN(Cc2ccccc2)CC1
• Canonical SMILES: C(NC1CCN(C1)Cc1ccccc1)CSc1ncn[nH]1
• InChI: InChI=1S/C15H21N5S/c1-2-4-13(5-3-1)10-20-8-6-14(11-20)16-7-9-21-15-17-12-18-19-15/h1-5,12,14,16H,6-11H2,(H,17,18,19)
• InChIKey: XVGGUSHJKYURLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2489586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.573412
• LogD (pH = 7.4): 0.17364226
• Log P: 0.33498022
• Molar Refractivity: 89.2776 cm^3
• Polarizability: 34.132977 Å^3
• Polar Surface Area: 56.84 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: 2.45
• LOG S: -2.5
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7