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

• ChemBase ID: 782604
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-23-10-14(9-21-23)11-24-8-2-3-18(24)19(25)22-16-6-4-15(5-7-16)17-12-26-13-20-17/h4-7,9-10,12-13,18H,2-3,8,11H2,1H3,(H,22,25)
• InChIKey: BGGZLWWNBCOYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1548121
• LogD (pH = 7.4): 2.446118
• Log P: 2.56441
• Molar Refractivity: 115.1249 cm^3
• Polarizability: 40.24865 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -4.01
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5