2-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole

• ChemBase ID: 348519
• Molecular Formular: C22H22N4OS
• Molecular Mass: 390.50128
• Monoisotopic Mass: 390.15143234
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC1c1nccs1
• InChI: InChI=1S/C22H22N4OS/c1-27-19-7-6-15-11-17(5-4-16(15)12-19)21-18(13-24-25-21)14-26-9-2-3-20(26)22-23-8-10-28-22/h4-8,10-13,20H,2-3,9,14H2,1H3,(H,24,25)
• InChIKey: GXNIMKSAARPCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-1,3-thiazole
• Synonyms: 2-(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0999742
• LogD (pH = 7.4): 3.7637937
• Log P: 4.1578937
• Molar Refractivity: 112.4 cm^3
• Polarizability: 45.51828 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -3.87
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4