N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 586532
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)8-13-10-15(21(3)20-13)18(23)19-17-14-7-5-4-6-12(14)9-16(17)22/h4-7,10-11,16-17,22H,8-9H2,1-3H3,(H,19,23)/t16-,17+/m0/s1
• InChIKey: PVDGAIZVQBQRGM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1526244
• LogD (pH = 7.4): 2.1527097
• Log P: 2.152711
• Molar Refractivity: 100.7369 cm^3
• Polarizability: 34.02808 Å^3
• Polar Surface Area: 67.15 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: 2.51
• LOG S: -3.63
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4