N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 334620
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H30N4O/c1-3-14-25-20(9-13-22-25)21(26)24(19-11-15-23(2)16-12-19)17-10-18-7-5-4-6-8-18/h4-9,13,19H,3,10-12,14-17H2,1-2H3
• InChIKey: WRHKJXWXEGHNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-2-propylpyrazole-3-carboxamide
• Synonyms: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29774502
• LogD (pH = 7.4): 1.4608467
• Log P: 2.5383701
• Molar Refractivity: 117.802 cm^3
• Polarizability: 40.54821 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7