N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 773754
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18N4O2S/c1-13-7-8-18(26-13)16-10-17(24-23-16)20(25)21-11-15-12-27-19(22-15)9-14-5-3-2-4-6-14/h2-8,10,12H,9,11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: VRFWBLBPEQGILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.689958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9860969
• LogD (pH = 7.4): 2.9655895
• Log P: 2.9867733
• Molar Refractivity: 104.3642 cm^3
• Polarizability: 40.130463 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.34
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6