5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 540663
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C19H26N4O3/c1-22-9-5-6-15(22)12-23(2)19(24)18-10-14(20-21-18)13-26-17-8-4-7-16(11-17)25-3/h4,7-8,10-11,15H,5-6,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: PSFIGOMCHZARCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 100.892 cm^3
• Polarizability: 38.30463 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.094269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9677365
• LogD (pH = 7.4): 0.8014365
• Log P: 1.6581826