3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 551938
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1n(ncc1)C)c1sccc1
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H17N5OS/c1-20-12(6-7-18-20)4-5-14(21)16-9-11-10-17-19-15(11)13-3-2-8-22-13/h2-3,6-8,10H,4-5,9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: GHWUHBZPPVEEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5029875
• LogD (pH = 7.4): 1.5031289
• Log P: 1.5031308
• Molar Refractivity: 97.5745 cm^3
• Polarizability: 33.488636 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -2.06
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6