N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 588765
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-12-8-9-17(26-12)14-11-15(23-22-14)19(24)20-10-4-7-18-21-13-5-2-3-6-16(13)25-18/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: XMONKHGXCAGNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3976238
• LogD (pH = 7.4): 3.3871322
• Log P: 3.397765
• Molar Refractivity: 100.3675 cm^3
• Polarizability: 39.966267 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: 2.75
• LOG S: -4.22
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6