N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 863134
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1sccc1)C)C
• Canonical SMILES: O=C(c1cccs1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N3OS/c1-10-12(11(2)16-15-10)6-4-8-17(3)14(18)13-7-5-9-19-13/h5,7,9H,4,6,8H2,1-3H3,(H,15,16)
• InChIKey: NXQCGAJCRHTCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthiophene-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylthiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.273493
• LogD (pH = 7.4): 2.2768946
• Log P: 2.2769382
• Molar Refractivity: 79.2169 cm^3
• Polarizability: 29.134012 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -3.27
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5