1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 776397
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C2Cc3c(C2)cccc3)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C1Cc2c(C1)cccc2)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O/c28-23(25-19-8-3-9-20(16-19)27-13-5-11-24-27)22-10-4-12-26(22)21-14-17-6-1-2-7-18(17)15-21/h1-3,5-9,11,13,16,21-22H,4,10,12,14-15H2,(H,25,28)
• InChIKey: CHROQAZMZWVOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0782012
• LogD (pH = 7.4): 2.8360612
• Log P: 3.9188168
• Molar Refractivity: 112.3454 cm^3
• Polarizability: 42.86258 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.05
• LOG S: -4.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4