3-(5-methylthiophen-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 580367
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H15N5O3S/c1-11-2-3-16(26-11)14-4-15(21-20-14)17(23)22(5-12-7-24-9-18-12)6-13-8-25-10-19-13/h2-4,7-10H,5-6H2,1H3,(H,20,21)
• InChIKey: SEDFDWQVZIJIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylthiophen-2-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-thienyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.951879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4470245
• LogD (pH = 7.4): 1.435459
• Log P: 1.4471806
• Molar Refractivity: 94.8047 cm^3
• Polarizability: 36.249866 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.16
• LOG S: -3.07
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6