3-(4-phenyl-1H-pyrazol-5-yl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidine

• ChemBase ID: 827541
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1snnc1C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H23N5OS/c1-13(2)17-19(27-24-23-17)20(26)25-10-6-9-15(12-25)18-16(11-21-22-18)14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: QCMHPCNHBVSUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidine
• IUPAC Traditional name: 1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4734442
• LogD (pH = 7.4): 3.4735093
• Log P: 3.4735103
• Molar Refractivity: 108.2697 cm^3
• Polarizability: 41.374756 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.5
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4