2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 456128
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H18N4O3/c25-19(14-5-7-16(8-6-14)24-12-21-22-13-24)23-10-9-15(11-23)17-3-1-2-4-18(17)20(26)27/h1-8,12-13,15H,9-11H2,(H,26,27)
• InChIKey: UYOWOBOLEAXFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8840835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.009661181
• LogD (pH = 7.4): -1.5884029
• Log P: 1.6361083
• Molar Refractivity: 112.4582 cm^3
• Polarizability: 37.927914 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: 1.26
• LOG S: -2.92
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4