N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 751831
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)C1)Cc1ncccc1)cccc2
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19-12-15(13-25(19)14-16-6-3-4-9-21-16)20(28)22-10-5-11-26-18-8-2-1-7-17(18)23-24-26/h1-4,6-9,15H,5,10-14H2,(H,22,28)
• InChIKey: ODUKYEABFFZHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32342738
• LogD (pH = 7.4): 0.34089023
• Log P: 0.3411178
• Molar Refractivity: 114.0634 cm^3
• Polarizability: 40.725307 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -1.86
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7