(2S,4R)-4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 346615
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN5O/c1-10(2)19-16(23)14-7-13(8-18-14)22-9-15(20-21-22)11-4-3-5-12(17)6-11/h3-6,9-10,13-14,18H,7-8H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: ATBOUANDLMEKHC-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96918815
• LogD (pH = 7.4): 0.40524846
• Log P: 2.1212049
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 35.814995 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.69
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4