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

• ChemBase ID: 356522
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H24N4O/c20-17-14-9-5-4-8-13(14)10-16(17)22-19(24)15-11-21-23-18(15)12-6-2-1-3-7-12/h4-5,8-9,11-12,16-17H,1-3,6-7,10,20H2,(H,21,23)(H,22,24)/t16-,17-/m0/s1
• InChIKey: IPLTYRKIIHOGNR-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.310224
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.13325036
• LogD (pH = 7.4): 1.3494458
• Log P: 2.4958997
• Molar Refractivity: 94.7266 cm^3
• Polarizability: 36.124695 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.96
• LOG S: -4.09
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3