3-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 614662
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H18N6OS/c24-16(15-9-14(21-22-15)13-5-1-2-6-18-13)19-10-12-11-25-17(20-12)23-7-3-4-8-23/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,19,24)(H,21,22)
• InChIKey: UHRJMLCJQMJSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(pyridin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1352446
• LogD (pH = 7.4): 2.12114
• Log P: 2.13583
• Molar Refractivity: 96.575 cm^3
• Polarizability: 37.02478 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.75
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5