1-benzyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 413062
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(cs1)CNC(=O)c1cn(nc1)Cc1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c25-18(16-10-21-24(13-16)12-15-6-2-1-3-7-15)20-11-17-14-26-19(22-17)23-8-4-5-9-23/h1-3,6-7,10,13-14H,4-5,8-9,11-12H2,(H,20,25)
• InChIKey: VIGYHXNALUMQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8623345
• LogD (pH = 7.4): 2.862719
• Log P: 2.8627245
• Molar Refractivity: 114.2908 cm^3
• Polarizability: 38.323532 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6