N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 661628
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C19H21N5OS/c25-19(15-2-1-10-24(12-15)13-18-20-9-11-26-18)22-16-5-3-14(4-6-16)17-7-8-21-23-17/h3-9,11,15H,1-2,10,12-13H2,(H,21,23)(H,22,25)
• InChIKey: MLSPVVRTIXSJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2H-pyrazol-3-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-pyrazol-5-yl)phenyl]-1-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3224446
• LogD (pH = 7.4): 1.8986734
• Log P: 2.1813323
• Molar Refractivity: 104.3424 cm^3
• Polarizability: 40.32574 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.07
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5