3-methyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 784632
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nsnc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cnsn1)C
• InChI: InChI=1S/C16H22N6O2S/c1-11(2)9-15(23)19-14-3-6-17-22(14)12-4-7-21(8-5-12)16(24)13-10-18-25-20-13/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,19,23)
• InChIKey: CZCLJNATMYKCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{1-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 3-methyl-N-{1-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5198145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0363331
• LogD (pH = 7.4): 1.0364065
• Log P: 1.0364077
• Molar Refractivity: 107.6512 cm^3
• Polarizability: 35.517185 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.75
• LOG S: -4.73
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4