N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 458029
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCC(n1nccc1NC(=O)Cc1cc(OC)c(c(c1)OC)OC)C
• InChI: InChI=1S/C18H25N3O4/c1-6-12(2)21-16(7-8-19-21)20-17(22)11-13-9-14(23-3)18(25-5)15(10-13)24-4/h7-10,12H,6,11H2,1-5H3,(H,20,22)
• InChIKey: MXWGVWLWDMXDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[2-(sec-butyl)pyrazol-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.385264
• LogD (pH = 7.4): 2.3853374
• Log P: 2.3853385
• Molar Refractivity: 106.8806 cm^3
• Polarizability: 36.47558 Å^3
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.35
• Polar Surface Area: 74.61 Å^2
• Rotatable Bonds: 8