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

• ChemBase ID: 682964
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C18H16N4O3S/c1-10-3-6-16(26-10)13-8-14(22-21-13)18(23)19-9-17-20-12-7-11(24-2)4-5-15(12)25-17/h3-8H,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: OLOHVPOCHBQFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.986312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7142756
• LogD (pH = 7.4): 2.70358
• Log P: 2.7144198
• Molar Refractivity: 97.3763 cm^3
• Polarizability: 38.801975 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.84
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5