5-(2-chloro-4-methoxyphenoxymethyl)-N-(2-hydroxybutyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 314822
• Molecular Formular: C16H20ClN3O4
• Molecular Mass: 353.8007
• Monoisotopic Mass: 353.11423382
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)O
• InChI: InChI=1S/C16H20ClN3O4/c1-3-11(21)8-18-16(22)14-6-10(19-20-14)9-24-15-5-4-12(23-2)7-13(15)17/h4-7,11,21H,3,8-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: UYDYAVIFIIHZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111691
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9196634
• LogD (pH = 7.4): 1.9116201
• Log P: 1.9197683
• Molar Refractivity: 90.8049 cm^3
• Polarizability: 34.576855 Å^3
• Polar Surface Area: 96.47 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: 1.13
• LOG S: -2.75
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8