(3S,4R)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 794631
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c25-19(15-7-4-8-16(9-15)24-12-21-22-13-24)23-10-17(18(11-23)20(26)27)14-5-2-1-3-6-14/h1-9,12-13,17-18H,10-11H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: XPBROFXWOSBIEH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0568323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.104016185
• LogD (pH = 7.4): -1.7721622
• Log P: 1.3571773
• Molar Refractivity: 111.2879 cm^3
• Polarizability: 37.957867 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.72
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4