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

• ChemBase ID: 473214
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(NC(=O)CCNC(c2c(n3nccc3)cccc2)C)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C17H19N5OS/c1-13(18-9-7-16(23)21-17-19-10-12-24-17)14-5-2-3-6-15(14)22-11-4-8-20-22/h2-6,8,10-13,18H,7,9H2,1H3,(H,19,21,23)
• InChIKey: ZUQAEFWXSWULDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({1-[2-(pyrazol-1-yl)phenyl]ethyl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.781777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.58280474
• LogD (pH = 7.4): 0.7464542
• Log P: 2.3987856
• Molar Refractivity: 95.8295 cm^3
• Polarizability: 36.71217 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.75
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7