5-(3-methoxyphenoxymethyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 628753
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCN1CCCC1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C18H24N4O3/c1-24-15-5-4-6-16(12-15)25-13-14-11-17(21-20-14)18(23)19-7-10-22-8-2-3-9-22/h4-6,11-12H,2-3,7-10,13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WHJMVVNTPSWMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.117675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0948875
• LogD (pH = 7.4): 0.6765241
• Log P: 1.2160647
• Molar Refractivity: 96.3251 cm^3
• Polarizability: 36.467194 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.11
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 8