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

• ChemBase ID: 317334
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1nnc(c1)C
• InChI: InChI=1S/C14H16N6OS/c1-9-8-20(19-16-9)6-5-15-14(21)12-7-11(17-18-12)13-4-3-10(2)22-13/h3-4,7-8H,5-6H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: WSIXMBKNGJKOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7077607
• LogD (pH = 7.4): 1.6972386
• Log P: 1.7079071
• Molar Refractivity: 96.2493 cm^3
• Polarizability: 32.352917 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: 0.79
• LOG S: -2.18
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5