3-{[3-(1H-pyrazol-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 604174
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c1(NC(=O)CCNC(=O)c2cc(n3nccc3)ccc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H15N5O2S/c22-14(20-16-18-8-10-24-16)5-7-17-15(23)12-3-1-4-13(11-12)21-9-2-6-19-21/h1-4,6,8-11H,5,7H2,(H,17,23)(H,18,20,22)
• InChIKey: ZAIXMAIGCKJXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-pyrazol-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[3-(pyrazol-1-yl)phenyl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6256609
• LogD (pH = 7.4): 1.6255442
• Log P: 1.6257215
• Molar Refractivity: 92.1378 cm^3
• Polarizability: 34.377247 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.4
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6