2,2-dimethyl-N-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 327316
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C17H23N5O2S/c1-17(2,3)16(24)20-14-4-7-19-22(14)12-5-8-21(9-6-12)15(23)13-10-25-11-18-13/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,20,24)
• InChIKey: XLTDFDCLXCZMHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• Synonyms: 2,2-dimethyl-N-{1-[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6800874
• LogD (pH = 7.4): 1.6801603
• Log P: 1.6801617
• Molar Refractivity: 108.0093 cm^3
• Polarizability: 36.309452 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -5.13
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4