N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 376038
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-26-14-7-4-6-13(9-14)16-11-18(24-23-16)20(25)22-17-10-12-5-2-3-8-15(12)19(17)21/h2-9,11,17,19H,10,21H2,1H3,(H,22,25)(H,23,24)/t17-,19-/m0/s1
• InChIKey: FLJIOFNLMBDQCW-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.446352
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.581547
• LogD (pH = 7.4): 0.89821064
• Log P: 1.899135
• Molar Refractivity: 100.0378 cm^3
• Polarizability: 39.36324 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.16
• LOG S: -2.73
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4