4-chloro-N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 566739
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CC2)n(ncc1Cl)CC
• Canonical SMILES: COc1ccccc1CN(C(=O)c1c(Cl)cnn1CC)C1CC1
• InChI: InChI=1S/C17H20ClN3O2/c1-3-21-16(14(18)10-19-21)17(22)20(13-8-9-13)11-12-6-4-5-7-15(12)23-2/h4-7,10,13H,3,8-9,11H2,1-2H3
• InChIKey: TVFHJBLESGDUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-cyclopropyl-1-ethyl-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-cyclopropyl-2-ethyl-N-[(2-methoxyphenyl)methyl]pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-cyclopropyl-1-ethyl-N-(2-methoxybenzyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6123166
• LogD (pH = 7.4): 2.6123185
• Log P: 2.6123185
• Molar Refractivity: 101.5511 cm^3
• Polarizability: 34.26566 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.17
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6