5-(3-methoxyphenoxymethyl)-N-methyl-N-(piperidin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 637856
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CC1CNCCC1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C19H26N4O3/c1-23(12-14-5-4-8-20-11-14)19(24)18-9-15(21-22-18)13-26-17-7-3-6-16(10-17)25-2/h3,6-7,9-10,14,20H,4-5,8,11-13H2,1-2H3,(H,21,22)
• InChIKey: UAONOFRNSPEWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.849035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7912502
• LogD (pH = 7.4): -1.2400212
• Log P: 0.7699425
• Molar Refractivity: 100.5373 cm^3
• Polarizability: 38.30463 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.24
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7