N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 424005
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCC(C(=O)N(Cc1sccc1C)C)n1cccn1
• InChI: InChI=1S/C14H19N3OS/c1-4-12(17-8-5-7-15-17)14(18)16(3)10-13-11(2)6-9-19-13/h5-9,12H,4,10H2,1-3H3
• InChIKey: QXHXRGPYDBUDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7614567
• LogD (pH = 7.4): 2.76156
• Log P: 2.7615612
• Molar Refractivity: 88.2232 cm^3
• Polarizability: 29.403429 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.23
• LOG S: -3.13
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5