N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 758970
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1(nccc1)c1cc(C(=O)N[C@@H]2[C@H](NC3Cc4c(C3)cccc4)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(18-7-3-8-20(15-18)27-12-4-11-24-27)26-22-10-9-21(22)25-19-13-16-5-1-2-6-17(16)14-19/h1-8,11-12,15,19,21-22,25H,9-10,13-14H2,(H,26,28)/t21-,22+/m1/s1
• InChIKey: AVVTZCAOEHWDRE-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26331118
• LogD (pH = 7.4): 1.4861931
• Log P: 3.4070988
• Molar Refractivity: 110.348 cm^3
• Polarizability: 42.652416 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -4.21
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5