N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 324988
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(nc(c(c1C)CC(=O)NCCCc1nc(sc1)N)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCc1csc(n1)N
• InChI: InChI=1S/C19H23N5OS/c1-13-17(14(2)24(23-13)16-8-4-3-5-9-16)11-18(25)21-10-6-7-15-12-26-19(20)22-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,22)(H,21,25)
• InChIKey: PCZQMQQUKGFMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.227033
• LogD (pH = 7.4): 2.289356
• Log P: 2.2902133
• Molar Refractivity: 105.1143 cm^3
• Polarizability: 39.841908 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.72
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7