1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 597799
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O/c1-4-6-16-12-17(22(3)21-16)18(23)20-19(9-10-19)13-15-8-5-7-14(2)11-15/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H,20,23)
• InChIKey: IAIXYFBEIAJADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-propylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-[1-(3-methylbenzyl)cyclopropyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654278
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5876951
• LogD (pH = 7.4): 3.5877857
• Log P: 3.587787
• Molar Refractivity: 104.143 cm^3
• Polarizability: 35.17664 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.07
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6