N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 687501
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C16H23N5OS/c1-4-8-21-12(3)14(11(2)19-21)18-16(22)20-9-5-6-13(20)15-17-7-10-23-15/h7,10,13H,4-6,8-9H2,1-3H3,(H,18,22)
• InChIKey: LUABSEPZVVBBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.268063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0362217
• LogD (pH = 7.4): 2.0370042
• Log P: 2.0370708
• Molar Refractivity: 103.7426 cm^3
• Polarizability: 34.326164 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.48
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4