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

• ChemBase ID: 478132
• Molecular Formular: C15H17ClN4O4
• Molecular Mass: 352.77288
• Monoisotopic Mass: 352.09383272
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N[C@@H](C(=O)N)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N[C@@H](C(=O)N)C
• InChI: InChI=1S/C15H17ClN4O4/c1-8(14(17)21)18-15(22)12-5-9(19-20-12)7-24-13-4-3-10(23-2)6-11(13)16/h3-6,8H,7H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)/t8-/m1/s1
• InChIKey: MCTMPMZNKZAXIT-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100463
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91047025
• LogD (pH = 7.4): 0.90221846
• Log P: 0.91057783
• Molar Refractivity: 87.9705 cm^3
• Polarizability: 33.373985 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -2.09
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 7