5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1-ethylcyclopropyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 463053
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC1(CC1)CC
• Canonical SMILES: CCC1(CNC(=O)c2n[nH]c(c2)COc2ccc(cc2Cl)OC)CC1
• InChI: InChI=1S/C18H22ClN3O3/c1-3-18(6-7-18)11-20-17(23)15-8-12(21-22-15)10-25-16-5-4-13(24-2)9-14(16)19/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: LQJXEQHAXPPCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1-ethylcyclopropyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(1-ethylcyclopropyl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(1-ethylcyclopropyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2738152
• LogD (pH = 7.4): 3.2658105
• Log P: 3.2739196
• Molar Refractivity: 96.5109 cm^3
• Polarizability: 36.86152 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.17
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8