1-[(2-chlorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 730924
• Molecular Formular: C19H19ClN6O
• Molecular Mass: 382.84676
• Monoisotopic Mass: 382.13088694
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3c(Cl)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1Cl)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H19ClN6O/c20-17-8-2-1-5-14(17)12-25-10-4-9-18(25)19(27)22-15-6-3-7-16(11-15)26-13-21-23-24-26/h1-3,5-8,11,13,18H,4,9-10,12H2,(H,22,27)
• InChIKey: YVSCCTYDXPVNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142633
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6550024
• LogD (pH = 7.4): 2.9623516
• Log P: 3.0861506
• Molar Refractivity: 107.9886 cm^3
• Polarizability: 40.166245 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.97
• LOG S: -3.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5