N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 512489
• Molecular Formular: C17H25N3OS
• Molecular Mass: 319.4649
• Monoisotopic Mass: 319.17183344
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCc1[nH]nc(c1C)C)Cc1cscc1
• InChI: InChI=1S/C17H25N3OS/c1-4-5-9-20(11-15-8-10-22-12-15)17(21)7-6-16-13(2)14(3)18-19-16/h8,10,12H,4-7,9,11H2,1-3H3,(H,18,19)
• InChIKey: RCMAARPBXZTZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: N-butyl-3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.189983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2365718
• LogD (pH = 7.4): 3.2378395
• Log P: 3.2378557
• Molar Refractivity: 92.5258 cm^3
• Polarizability: 34.84348 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.34
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 8