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

• ChemBase ID: 780193
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H18N6OS/c1-9-4-5-14(23-9)12-8-13(19-18-12)15(22)16-6-7-21-11(3)17-10(2)20-21/h4-5,8H,6-7H2,1-3H3,(H,16,22)(H,18,19)
• InChIKey: FYTBMMBWEJRNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7399504
• LogD (pH = 7.4): 1.7303761
• Log P: 1.7410157
• Molar Refractivity: 101.54 cm^3
• Polarizability: 34.10267 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: 0.36
• LOG S: -1.92
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5