1-[(2-chlorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase ID: 710288
• Molecular Formular: C17H16ClN5OS
• Molecular Mass: 373.85984
• Monoisotopic Mass: 373.07640884
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H16ClN5OS/c18-13-5-2-1-4-12(13)10-22-11-14(20-21-22)17(24)23-8-3-6-15(23)16-19-7-9-25-16/h1-2,4-5,7,9,11,15H,3,6,8,10H2
• InChIKey: DNLHVJXUEUFHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(2-chlorobenzyl)-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1066117
• LogD (pH = 7.4): 3.1067746
• Log P: 3.1067767
• Molar Refractivity: 107.6699 cm^3
• Polarizability: 36.41419 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -4.16
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4