N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 410622
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4OS2/c1-10-6-7-15(23-10)13-9-14(21-20-13)17(22)18-8-4-5-16-19-11(2)12(3)24-16/h6-7,9H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: LAOKPHCSWCFQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4857914
• LogD (pH = 7.4): 3.4765208
• Log P: 3.487169
• Molar Refractivity: 98.5586 cm^3
• Polarizability: 37.775745 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.35
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6