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

• ChemBase ID: 856914
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(C(NC(=O)c2cc(n[nH]2)c2sc(cc2)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-23-16(18-9-19-23)15(11-5-6-11)20-17(24)13-8-12(21-22-13)14-7-4-10(2)25-14/h4,7-9,11,15H,3,5-6H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AJNJRXOJIHOBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6159713
• LogD (pH = 7.4): 2.6052372
• Log P: 2.6161532
• Molar Refractivity: 108.7614 cm^3
• Polarizability: 37.1288 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.81
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6