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

• ChemBase ID: 685293
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-18-9-5-4-8-17(18)24-12-14(11-22-24)20(25)23-16-10-13-6-2-3-7-15(13)19(16)21/h2-9,11-12,16,19H,10,21H2,1H3,(H,23,25)/t16-,19-/m0/s1
• InChIKey: OEORQTYNJCGJFM-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.385153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75405645
• LogD (pH = 7.4): 0.72860026
• Log P: 2.0626214
• Molar Refractivity: 100.0704 cm^3
• Polarizability: 38.67678 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.95
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4