3-butanamido-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylbenzamide

• ChemBase ID: 793433
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1[nH]c(cc1CNC(=O)c1cc(NC(=O)CCC)c(cc1)C)COC
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)NCc1n[nH]c(c1)COC
• InChI: InChI=1S/C18H24N4O3/c1-4-5-17(23)20-16-8-13(7-6-12(16)2)18(24)19-10-14-9-15(11-25-3)22-21-14/h6-9H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: DDEJFZVAZONTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylbenzamide
• IUPAC Traditional name: 3-butanamido-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylbenzamide
• Synonyms: 3-(butyrylamino)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.93
• LOG S: -2.5
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 3

JChem

• Molar Refractivity: 98.3876 cm^3
• Polarizability: 36.121872 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.775523
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8496667
• LogD (pH = 7.4): 1.849687
• Log P: 1.8497053