N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 662729
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-3-12-25-16-10-7-11-23(14-16)19(24)20-18-13-17(21-22(18)2)15-8-5-4-6-9-15/h4-6,8-9,13,16H,3,7,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: RKUFCHWHRRIPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-5-phenylpyrazol-3-yl)-3-propoxypiperidine-1-carboxamide
• Synonyms: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1728418
• LogD (pH = 7.4): 3.1729074
• Log P: 3.172909
• Molar Refractivity: 109.8393 cm^3
• Polarizability: 38.717182 Å^3
• Polar Surface Area: 59.39 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: 2.57
• LOG S: -3.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5