1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 686871
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(nnn(c1)CCn1nccc1)c1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1nnn(c1)CCn1cccn1
• InChI: InChI=1S/C16H20N6S/c1-2-6-20(5-1)11-14-10-16(23-13-14)15-12-22(19-18-15)9-8-21-7-3-4-17-21/h3-4,7,10,12-13H,1-2,5-6,8-9,11H2
• InChIKey: GXLUEPCZHRSMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• Synonyms: 1-[2-(1H-pyrazol-1-yl)ethyl]-4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7307995
• LogD (pH = 7.4): 0.9133513
• Log P: 2.407229
• Molar Refractivity: 114.0486 cm^3
• Polarizability: 35.807846 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -1.81
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6