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

• ChemBase ID: 352772
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12-20-14(11-26-12)16(24)22-9-6-13(7-10-22)23-15(5-8-19-23)21-17(25)18(2,3)4/h5,8,11,13H,6-7,9-10H2,1-4H3,(H,21,25)
• InChIKey: XQBQORWUNJKMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8031496
• LogD (pH = 7.4): 1.803225
• Log P: 1.8032265
• Molar Refractivity: 112.45 cm^3
• Polarizability: 38.06196 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: 0.62
• LOG S: -5.63
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4