3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 448920
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H25N5O/c1-14-4-3-5-16(12-14)13-22-8-10-23(11-9-22)18(24)7-6-17-19-15(2)20-21-17/h3-5,12H,6-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: VHISJVXQIQKJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• Synonyms: 1-(3-methylbenzyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2155714
• LogD (pH = 7.4): 1.6785284
• Log P: 1.795905
• Molar Refractivity: 96.1974 cm^3
• Polarizability: 36.109833 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.64
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5