3-ethyl-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 629769
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-3-14-11-17(22(2)21-14)18(24)20-16-8-6-10-23(13-16)12-15-7-4-5-9-19-15/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: YDKWJUVRRSSEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-2-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazole-3-carboxamide
• Synonyms: 3-ethyl-1-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22450466
• LogD (pH = 7.4): 1.2437607
• Log P: 1.299811
• Molar Refractivity: 105.1962 cm^3
• Polarizability: 35.880817 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4