N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 408570
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: [C@H]1(c2c(C[C@H]1O)cccc2)NC(=O)CCc1n(ncc1)C
• Canonical SMILES: O=C(N[C@H]1[C@H](O)Cc2c1cccc2)CCc1ccnn1C
• InChI: InChI=1S/C16H19N3O2/c1-19-12(8-9-17-19)6-7-15(21)18-16-13-5-3-2-4-11(13)10-14(16)20/h2-5,8-9,14,16,20H,6-7,10H2,1H3,(H,18,21)/t14-,16-/m1/s1
• InChIKey: GHUIMMNEIBWZLQ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149544
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8579244
• LogD (pH = 7.4): 0.8580415
• Log P: 0.8580437
• Molar Refractivity: 91.1753 cm^3
• Polarizability: 30.635431 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: 0.89
• LOG S: -2.04
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4