N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 510079
• Molecular Formular: C19H16ClFN4O
• Molecular Mass: 370.8079432
• Monoisotopic Mass: 370.09966705
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc(n[nH]1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1CN(C(=O)c1[nH]nc(c1)c1ccccn1)C1CC1)Cl
• InChI: InChI=1S/C19H16ClFN4O/c20-14-4-3-5-15(21)13(14)11-25(12-7-8-12)19(26)18-10-17(23-24-18)16-6-1-2-9-22-16/h1-6,9-10,12H,7-8,11H2,(H,23,24)
• InChIKey: RNFASXWSHURRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6332397
• LogD (pH = 7.4): 3.6176684
• Log P: 3.6334612
• Molar Refractivity: 97.575 cm^3
• Polarizability: 37.806293 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5