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

• ChemBase ID: 565322
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2C(c3nccs3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N5OS/c1-13-12-14(2)24(22-13)16-7-5-15(6-8-16)21-19(25)23-10-3-4-17(23)18-20-9-11-26-18/h5-9,11-12,17H,3-4,10H2,1-2H3,(H,21,25)
• InChIKey: NOWINAAVKDBJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.81422
• LogD (pH = 7.4): 2.8156803
• Log P: 2.8156989
• Molar Refractivity: 103.9283 cm^3
• Polarizability: 39.110767 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.12
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3