2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-ethylpyridine-4-carboxamide

• ChemBase ID: 681006
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(c(C2CN(c3cc(C(=O)NCC)ccn3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-2-24-23(29)18-10-11-25-21(14-18)28-12-6-9-19(16-28)22-20(15-26-27-22)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14-15,19H,2,6,9,12-13,16H2,1H3,(H,24,29)(H,26,27)
• InChIKey: WHEXXJWANQYIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-ethylpyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-N-ethylpyridine-4-carboxamide
• Synonyms: 2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-N-ethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3789122
• LogD (pH = 7.4): 3.4391422
• Log P: 3.4399705
• Molar Refractivity: 117.4328 cm^3
• Polarizability: 43.243378 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -3.08
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6