1-[1-(3-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 341161
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: C1(c2n(nc(n2)CCc2ccccc2)c2cc(ccc2)C)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C1(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15-6-5-9-17(14-15)25-20(21(12-13-21)19(22)26)23-18(24-25)11-10-16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H2,22,26)
• InChIKey: CBIIMDJQFZUSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.903592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.467573
• LogD (pH = 7.4): 4.4675856
• Log P: 4.467586
• Molar Refractivity: 102.4626 cm^3
• Polarizability: 39.259148 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6