N-(1,3-thiazol-2-yl)-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propanamide

• ChemBase ID: 710348
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(NC(=O)CCN2CCN(CCn3ncnc3)CC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C14H21N7OS/c22-13(18-14-16-2-10-23-14)1-3-19-4-6-20(7-5-19)8-9-21-12-15-11-17-21/h2,10-12H,1,3-9H2,(H,16,18,22)
• InChIKey: WTNPULWEAWAOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-3-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propanamide
• Synonyms: N-1,3-thiazol-2-yl-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2746634
• LogD (pH = 7.4): -0.52868754
• Log P: 0.07269106
• Molar Refractivity: 101.9477 cm^3
• Polarizability: 33.71433 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -2.49
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7