3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 363557
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)c1cc(c(cc1)O)Cl
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C15H16ClN3O2/c1-18-8-10(7-17-18)9-19(12-3-4-12)15(21)11-2-5-14(20)13(16)6-11/h2,5-8,12,20H,3-4,9H2,1H3
• InChIKey: DCEKOYSQHREQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-chloro-N-cyclopropyl-4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -1.64
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.1744878
• LogD (pH = 7.4): 1.6164502
• Log P: 2.1896152
• Molar Refractivity: 92.4427 cm^3
• Polarizability: 30.495405 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.9493737
• H Acceptors: 3