1-(4-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase ID: 823001
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C1(CC1)(C(=O)NCc1nc([nH]n1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H18N4O2/c1-10-17-13(19-18-10)9-16-14(20)15(7-8-15)11-3-5-12(21-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: ARICLMYDBWCXLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
• Synonyms: 1-(4-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5911435
• LogD (pH = 7.4): 1.5821512
• Log P: 1.5916007
• Molar Refractivity: 79.2465 cm^3
• Polarizability: 29.829504 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -2.9
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5