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

• ChemBase ID: 642890
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H18N4O/c20-18-16-9-5-4-6-13(16)10-17(18)22-19(24)14-11-21-23(12-14)15-7-2-1-3-8-15/h1-9,11-12,17-18H,10,20H2,(H,22,24)/t17-,18-/m0/s1
• InChIKey: ZPKFZKOAXHOQEJ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.390621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5963855
• LogD (pH = 7.4): 0.88627154
• Log P: 2.2202926
• Molar Refractivity: 93.6072 cm^3
• Polarizability: 36.166523 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.44
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3