N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 817500
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c(ccs1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1sccc1C
• InChI: InChI=1S/C16H23N3OS/c1-11-8-10-21-15(11)7-9-17-16(20)6-5-14-12(2)18-19(4)13(14)3/h8,10H,5-7,9H2,1-4H3,(H,17,20)
• InChIKey: DAOVJFZQBHRGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[2-(3-methyl-2-thienyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.760545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6680045
• LogD (pH = 7.4): 2.6704931
• Log P: 2.6705248
• Molar Refractivity: 98.7392 cm^3
• Polarizability: 32.842937 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.25
• LOG S: -3.35
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6