N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 487314
• Molecular Formular: C23H27FN4OS
• Molecular Mass: 426.5500832
• Monoisotopic Mass: 426.18896072
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1cscc1)C
• InChI: InChI=1S/C23H27FN4OS/c1-27(23(29)22-14-21(25-26-22)19-9-13-30-16-19)15-18-7-11-28(12-8-18)10-6-17-2-4-20(24)5-3-17/h2-5,9,13-14,16,18H,6-8,10-12,15H2,1H3,(H,25,26)
• InChIKey: QAHLHLKCCOOBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(3-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7807351
• LogD (pH = 7.4): 2.3938885
• Log P: 3.4895837
• Molar Refractivity: 120.2178 cm^3
• Polarizability: 46.124413 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.76
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7