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

• ChemBase ID: 472397
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c24-17(15-11-20-22-16(15)13-6-2-1-3-7-13)19-10-14-12-25-18(21-14)23-8-4-5-9-23/h1-3,6-7,11-12H,4-5,8-10H2,(H,19,24)(H,20,22)
• InChIKey: RNXMMBWIZWXGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.047229
• LogD (pH = 7.4): 3.0463324
• Log P: 3.047651
• Molar Refractivity: 99.2264 cm^3
• Polarizability: 37.899906 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: 1.6
• LOG S: -3.14
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5