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

• ChemBase ID: 470312
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C13H18N4OS/c1-4-5-17-9(2)12(7-15-17)13(18)14-6-11-8-19-10(3)16-11/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: UJRKYVNFBIFEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1410781
• LogD (pH = 7.4): 1.1421031
• Log P: 1.1421164
• Molar Refractivity: 87.0983 cm^3
• Polarizability: 28.194754 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.7
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5