2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide

• ChemBase ID: 538227
• Molecular Formular: C17H19ClN4O4
• Molecular Mass: 378.81016
• Monoisotopic Mass: 378.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C17H19ClN4O4/c1-25-12-4-5-15(13(18)7-12)26-9-11-6-14(22-21-11)17(24)19-8-16(23)20-10-2-3-10/h4-7,10H,2-3,8-9H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: CTZJIIPOYQYWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide
• IUPAC Traditional name: 2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-cyclopropylacetamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(cyclopropylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104051
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0309474
• LogD (pH = 7.4): 1.0227629
• Log P: 1.0310541
• Molar Refractivity: 95.5845 cm^3
• Polarizability: 36.314396 Å^3
• Polar Surface Area: 105.34 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: 0.3
• LOG S: -3.53
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 8