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

• ChemBase ID: 723893
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: n1(ncc(c1)CN1C(c2nccs2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C17H18N4S/c1-2-5-15(6-3-1)21-13-14(11-19-21)12-20-9-4-7-16(20)17-18-8-10-22-17/h1-3,5-6,8,10-11,13,16H,4,7,9,12H2
• InChIKey: HGJPOKNAEKOCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6777759
• LogD (pH = 7.4): 2.95949
• Log P: 3.0746472
• Molar Refractivity: 89.3967 cm^3
• Polarizability: 34.778633 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -2.71
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4