N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase ID: 579088
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H24N4O/c1-14-11-15(2)26(25-14)13-16-7-9-17(10-8-16)22(27)24-20-12-18-5-3-4-6-19(18)21(20)23/h3-11,20-21H,12-13,23H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
• InChIKey: REJUYDWHPYJDEK-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20170271
• LogD (pH = 7.4): 1.2836815
• Log P: 2.6177387
• Molar Refractivity: 118.5027 cm^3
• Polarizability: 40.761436 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.88
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4