N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 440743
• Molecular Formular: C22H26FN5O
• Molecular Mass: 395.4731432
• Monoisotopic Mass: 395.2121387
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN5O/c1-26-11-6-10-21(26)19-13-20(25-24-19)22(29)27(2)17-8-5-12-28(15-17)14-16-7-3-4-9-18(16)23/h3-4,6-7,9-11,13,17H,5,8,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: MLVVDZJPSOMLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.350527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3533984
• LogD (pH = 7.4): 2.8663483
• Log P: 3.1034446
• Molar Refractivity: 112.8512 cm^3
• Polarizability: 43.316254 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -4.98
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5