2-{1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 631719
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: n1c(cc([nH]1)CN1C(c2nccs2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C17H18N4S/c1-2-5-13(6-3-1)15-11-14(19-20-15)12-21-9-4-7-16(21)17-18-8-10-22-17/h1-3,5-6,8,10-11,16H,4,7,9,12H2,(H,19,20)
• InChIKey: DXGZALJZWKTLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(5-phenyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-{1-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidinyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0311742
• LogD (pH = 7.4): 3.1687837
• Log P: 3.2460895
• Molar Refractivity: 89.3641 cm^3
• Polarizability: 35.468838 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.65
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4