N-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase ID: 512893
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-12(23)19-13-6-7-22(10-13)18(24)17-8-14(20-21-17)11-26-16-5-3-4-15(9-16)25-2/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JXBUVFJFXJJMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC Traditional name: N-{1-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• Synonyms: N-[1-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26045656
• LogD (pH = 7.4): 0.25958955
• Log P: 0.26046893
• Molar Refractivity: 95.6219 cm^3
• Polarizability: 36.19529 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.46
• LOG S: -1.88
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6