N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 731339
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C17H27N5OS/c1-20-16(12-15(19-20)13-2-3-13)18-17(23)22-6-4-14(5-7-22)21-8-10-24-11-9-21/h12-14H,2-11H2,1H3,(H,18,23)
• InChIKey: FOOYOCPHBDSGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-(thiomorpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-thiomorpholin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.7954314
• LogD (pH = 7.4): -0.058707386
• Log P: 1.1410451
• Molar Refractivity: 110.3497 cm^3
• Polarizability: 37.504658 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.24289
• H Acceptors: 3
• H Donor: 1