benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate

• ChemBase ID: 449252
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(nnn(c1)C1CN(C(=O)OCc2ccccc2)CC1)c1nccs1
• Canonical SMILES: O=C(N1CCC(C1)n1nnc(c1)c1nccs1)OCc1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c23-17(24-12-13-4-2-1-3-5-13)21-8-6-14(10-21)22-11-15(19-20-22)16-18-7-9-25-16/h1-5,7,9,11,14H,6,8,10,12H2
• InChIKey: YXLOITWWMYLUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate
• Synonyms: benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6271224
• LogD (pH = 7.4): 2.6271482
• Log P: 2.6271484
• Molar Refractivity: 114.3495 cm^3
• Polarizability: 36.180218 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5