1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 584315
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: C1(N(C(=O)CCCn2ncnc2)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C15H24N6O2/c22-14(4-3-8-20-12-17-11-18-20)21-9-5-16-10-13(21)15(23)19-6-1-2-7-19/h11-13,16H,1-10H2
• InChIKey: IBWQIEBUCHYCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 2-(1-pyrrolidinylcarbonyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.851395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0138576
• LogD (pH = 7.4): -1.6076946
• Log P: -1.4411287
• Molar Refractivity: 97.032 cm^3
• Polarizability: 32.737175 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.17
• LOG S: -1.85
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5