N-[(2-chlorophenyl)methyl]-1-ethyl-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 574585
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C(C)C)nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N(C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O/c1-4-19-10-9-15(18-19)16(21)20(12(2)3)11-13-7-5-6-8-14(13)17/h5-10,12H,4,11H2,1-3H3
• InChIKey: SNMVHEPYOKSDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-1-ethyl-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-1-ethyl-N-isopropylpyrazole-3-carboxamide
• Synonyms: N-(2-chlorobenzyl)-1-ethyl-N-isopropyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.543656
• LogD (pH = 7.4): 3.5436573
• Log P: 3.5436573
• Molar Refractivity: 96.7946 cm^3
• Polarizability: 32.41092 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.5
• LOG S: -4.42
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5