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

• ChemBase ID: 479690
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H18N6O/c1-4-5-9-6-10(18(3)17-9)12(19)13-7-11-14-8(2)15-16-11/h6H,4-5,7H2,1-3H3,(H,13,19)(H,14,15,16)
• InChIKey: QFMIOYKDWVKLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5427999
• LogD (pH = 7.4): 0.53389686
• Log P: 0.5433469
• Molar Refractivity: 84.0589 cm^3
• Polarizability: 26.36176 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.42
• LOG S: -2.06
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5