methyl (2S)-1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 567665
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N1(C(=O)c2ccc(c3ncn[nH]3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C15H16N4O3/c1-22-15(21)12-3-2-8-19(12)14(20)11-6-4-10(5-7-11)13-16-9-17-18-13/h4-7,9,12H,2-3,8H2,1H3,(H,16,17,18)/t12-/m0/s1
• InChIKey: PTRJVVUBQDTCEY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[4-(2H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1544393
• LogD (pH = 7.4): 1.0991194
• Log P: 1.155304
• Molar Refractivity: 91.0329 cm^3
• Polarizability: 30.474356 Å^3
• Polar Surface Area: 88.18 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: 1.23
• LOG S: -3.59
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3