N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 617243
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C17H22N4O/c1-3-8-21-10-14(11(2)20-21)17(22)19-15-9-12-6-4-5-7-13(12)16(15)18/h4-7,10,15-16H,3,8-9,18H2,1-2H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: LKXPTAIUOXZSPW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.572713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2437736
• LogD (pH = 7.4): 0.23901166
• Log P: 1.5730348
• Molar Refractivity: 98.013 cm^3
• Polarizability: 33.089523 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: 1.81
• LOG S: -2.92
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4