N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase ID: 605612
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCc2sccc2)C)ccc1
• Canonical SMILES: CN(C(=O)CCc1cccs1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H19N3OS/c1-20(18(22)9-8-17-7-3-12-23-17)14-15-5-2-6-16(13-15)21-11-4-10-19-21/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: PXWCWACLUIQAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(thiophen-2-yl)propanamide
• Synonyms: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-(2-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4190881
• LogD (pH = 7.4): 3.4191446
• Log P: 3.4191453
• Molar Refractivity: 93.6004 cm^3
• Polarizability: 36.060524 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -3.99
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6