N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 846929
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1[nH]nc(c1)c1cccn1C)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-12(26)21-16-10-13-6-3-4-7-14(13)19(16)22-20(27)17-11-15(23-24-17)18-8-5-9-25(18)2/h3-9,11,16,19H,10H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t16-,19-/m1/s1
• InChIKey: UDXFSAOIEBINPO-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.367605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4340744
• LogD (pH = 7.4): 1.4296029
• Log P: 1.4341428
• Molar Refractivity: 102.5514 cm^3
• Polarizability: 39.662296 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.11
• LOG S: -2.8
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 4