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

• ChemBase ID: 505542
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H18N6OS/c1-3-21-9-17-20-14(21)6-7-16-15(22)12-8-11(18-19-12)13-5-4-10(2)23-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: UBDPAWSBUSJNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2637441
• LogD (pH = 7.4): 1.2534028
• Log P: 1.2640464
• Molar Refractivity: 91.7637 cm^3
• Polarizability: 34.18704 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: 0.64
• LOG S: -2.16
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6