N,4-dimethyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 334809
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C20H23N5OS/c1-13-18(27-20(21-2)23-13)19(26)25-10-6-9-15(12-25)17-16(11-22-24-17)14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: FKAIJISLEGHJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.456816
• LogD (pH = 7.4): 2.4570682
• Log P: 2.4570713
• Molar Refractivity: 109.6458 cm^3
• Polarizability: 41.509842 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.57
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4