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

• ChemBase ID: 486054
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2oc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1nc2c(s1)cccc2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H18N4OS/c1-2-6-18-15(4-1)21-19(25-18)16-5-3-11-23(16)12-13-7-8-17(24-13)14-9-10-20-22-14/h1-2,4,6-10,16H,3,5,11-12H2,(H,20,22)
• InChIKey: YVJRJEKDOQTDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5684911
• LogD (pH = 7.4): 3.2846248
• Log P: 3.7877693
• Molar Refractivity: 97.6173 cm^3
• Polarizability: 39.87458 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -3.61
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4