N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 753030
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(C(=O)N[C@H]2[C@@H](Cc3c2cccc3)N(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN([C@@H]1Cc2c([C@H]1NC(=O)c1cnn(c1)C(C)C)cccc2)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)22-11-14(10-19-22)18(23)20-17-15-8-6-5-7-13(15)9-16(17)21(3)4/h5-8,10-12,16-17H,9H2,1-4H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: WIROUQFJYWLGFW-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.957221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5755771
• LogD (pH = 7.4): 1.1956005
• Log P: 2.1513455
• Molar Refractivity: 103.3856 cm^3
• Polarizability: 35.011692 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4