N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide

• ChemBase ID: 419871
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1[nH]c(cc1CNC(=O)CCC(=O)Nc1cc(ccc1)CC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-13-5-4-6-14(9-13)20-18(24)8-7-17(23)19-11-15-10-16(12-25-2)22-21-15/h4-6,9-10H,3,7-8,11-12H2,1-2H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: FGOVPIOWYGYIJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide
• Synonyms: N-(3-ethylphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777149
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3164108
• LogD (pH = 7.4): 1.316431
• Log P: 1.3164493
• Molar Refractivity: 97.3978 cm^3
• Polarizability: 36.33533 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -2.82
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9