1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase ID: 832386
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: n1c(csc1C)CN1CCN(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H23N5S/c1-16-21-18(15-25-16)14-23-10-8-22(9-11-23)13-17-4-2-5-19(12-17)24-7-3-6-20-24/h2-7,12,15H,8-11,13-14H2,1H3
• InChIKey: QCKCFCHXJKMZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazine
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(1H-pyrazol-1-yl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21164265
• LogD (pH = 7.4): 1.9294285
• Log P: 2.435383
• Molar Refractivity: 102.752 cm^3
• Polarizability: 39.9056 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -1.82
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5