5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 505777
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NC(c1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)C(NC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-8-27-18(19-10)11(2)20-17(23)14-5-12(21-22-14)7-24-13-3-4-15-16(6-13)26-9-25-15/h3-6,8,11H,7,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OEEQYLWPWYYGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.102562
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.003965
• LogD (pH = 7.4): 1.9958787
• Log P: 2.0041997
• Molar Refractivity: 98.3021 cm^3
• Polarizability: 37.472122 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.27
• LOG S: -5.2
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6