3-(1H-pyrazol-4-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase ID: 742032
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nc(cs1)CNC(=O)c1cc(c2c[nH]nc2)ccc1)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c24-17(14-5-3-4-13(8-14)15-9-20-21-10-15)19-11-16-12-25-18(22-16)23-6-1-2-7-23/h3-5,8-10,12H,1-2,6-7,11H2,(H,19,24)(H,20,21)
• InChIKey: DZSRFTBLCXXPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6613393
• LogD (pH = 7.4): 2.661795
• Log P: 2.6618006
• Molar Refractivity: 99.5984 cm^3
• Polarizability: 37.891808 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -3.08
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5