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

• ChemBase ID: 430093
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: [C@H]1([C@H](c2c(C1)cccc2)N)NC(=O)CCc1cn(nc1)C
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C16H20N4O/c1-20-10-11(9-18-20)6-7-15(21)19-14-8-12-4-2-3-5-13(12)16(14)17/h2-5,9-10,14,16H,6-8,17H2,1H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: CVJZOURRNYZVIA-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8298491
• LogD (pH = 7.4): -0.3472926
• Log P: 0.98706824
• Molar Refractivity: 92.8013 cm^3
• Polarizability: 31.538042 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: 1.08
• LOG S: -2.2
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4