1-(3-methylbut-2-en-1-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 621370
• Molecular Formular: C13H23N5
• Molecular Mass: 249.35522
• Monoisotopic Mass: 249.19534576
• SMILES: n1cnn(c1)CCN1CCN(CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CCN(CC1)CCn1cncn1)C
• InChI: InChI=1S/C13H23N5/c1-13(2)3-4-16-5-7-17(8-6-16)9-10-18-12-14-11-15-18/h3,11-12H,4-10H2,1-2H3
• InChIKey: OBYCITSYOGEPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbut-2-en-1-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(3-methylbut-2-en-1-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(3-methyl-2-buten-1-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.704413
• LogD (pH = 7.4): 0.0703395
• Log P: 0.94159645
• Molar Refractivity: 87.3229 cm^3
• Polarizability: 28.513765 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -0.43
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5