N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 510161
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-3-2-12-27(15-16)19-6-4-17(5-7-19)14-24-22(28)21-13-20(25-26-21)18-8-10-23-11-9-18/h4-11,13,16H,2-3,12,14-15H2,1H3,(H,24,28)(H,25,26)
• InChIKey: NEWXGOVAJWLDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7963994
• LogD (pH = 7.4): 3.123824
• Log P: 3.1350064
• Molar Refractivity: 111.8601 cm^3
• Polarizability: 42.93492 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.29
• LOG S: -3.89
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5