3-(3-methoxyphenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 583743
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C21H24N4O2S/c1-27-17-7-2-5-15(11-17)19-12-20(24-23-19)21(26)22-16-6-3-9-25(13-16)14-18-8-4-10-28-18/h2,4-5,7-8,10-12,16H,3,6,9,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PRQXXNFQRVFUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[1-(2-thienylmethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9655531
• LogD (pH = 7.4): 2.6977305
• Log P: 3.0867062
• Molar Refractivity: 111.5582 cm^3
• Polarizability: 43.53156 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.72
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6