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

• ChemBase ID: 401730
• Molecular Formular: C19H27N5O2S
• Molecular Mass: 389.51498
• Monoisotopic Mass: 389.18854613
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(C)(C)C)ccn3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-12-16(27-13(2)21-12)17(25)23-10-7-14(8-11-23)24-15(6-9-20-24)22-18(26)19(3,4)5/h6,9,14H,7-8,10-11H2,1-5H3,(H,22,26)
• InChIKey: CDGYZORMBLMPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6810223
• LogD (pH = 7.4): 1.6811832
• Log P: 1.6811857
• Molar Refractivity: 117.1976 cm^3
• Polarizability: 39.817406 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: 1.12
• LOG S: -5.94
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4