1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-4-methylpiperazine

• ChemBase ID: 862038
• Molecular Formular: C14H25N5
• Molecular Mass: 263.3818
• Monoisotopic Mass: 263.21099583
• SMILES: n1c(n[nH]c1CCC(N1CCN(CC1)C)C)C1CC1
• Canonical SMILES: CC(N1CCN(CC1)C)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H25N5/c1-11(19-9-7-18(2)8-10-19)3-6-13-15-14(17-16-13)12-4-5-12/h11-12H,3-10H2,1-2H3,(H,15,16,17)
• InChIKey: CIFJWSBHRCDBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-4-methylpiperazine
• IUPAC Traditional name: 1-[4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)butan-2-yl]-4-methylpiperazine
• Synonyms: 1-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methylpropyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3138026
• LogD (pH = 7.4): 0.4556538
• Log P: 1.6660494
• Molar Refractivity: 78.7361 cm^3
• Polarizability: 29.787636 Å^3
• Polar Surface Area: 48.05 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: -0.45
• LOG S: 0.27
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5