N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 738913
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-6-24-18(12-16(22-24)13(2)3)20(25)21-19-15-10-8-7-9-14(15)11-17(19)23(4)5/h7-10,12-13,17,19H,6,11H2,1-5H3,(H,21,25)/t17-,19-/m1/s1
• InChIKey: YZLRIHGQEPKLCL-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30271122
• LogD (pH = 7.4): 2.0739496
• Log P: 3.0296638
• Molar Refractivity: 112.6372 cm^3
• Polarizability: 38.617493 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5