N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 436983
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(Cc1ccc(N(C)C)cc1)CO
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(Cc1ccc(cc1)N(C)C)CO
• InChI: InChI=1S/C18H26N4O2/c1-4-5-14-11-17(21-20-14)18(24)19-15(12-23)10-13-6-8-16(9-7-13)22(2)3/h6-9,11,15,23H,4-5,10,12H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: DBPODBUNGBUTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{1-[4-(dimethylamino)benzyl]-2-hydroxyethyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.792311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9380922
• LogD (pH = 7.4): 2.0359237
• Log P: 2.0390651
• Molar Refractivity: 97.1761 cm^3
• Polarizability: 35.98355 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.54
• LOG S: -2.92
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 8