5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 696568
• Molecular Formular: C17H18ClN5O3
• Molecular Mass: 375.80952
• Monoisotopic Mass: 375.10981714
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18ClN5O3/c1-25-13-2-3-16(14(18)7-13)26-10-12-6-15(23-22-12)17(24)19-5-4-11-8-20-21-9-11/h2-3,6-9H,4-5,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: NCSXECDWVRVBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114026
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9878459
• LogD (pH = 7.4): 1.9799846
• Log P: 1.9880912
• Molar Refractivity: 98.6248 cm^3
• Polarizability: 36.668858 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.86
• LOG S: -2.67
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 8