1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 742656
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(C(=O)N2CCN(Cc3n(ccn3)CCC)CC2)nc[nH]n1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C14H21N7O/c1-2-4-20-5-3-15-12(20)10-19-6-8-21(9-7-19)14(22)13-16-11-17-18-13/h3,5,11H,2,4,6-10H2,1H3,(H,16,17,18)
• InChIKey: JWAMMDFKHDLDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.229252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39518252
• LogD (pH = 7.4): 0.11933626
• Log P: 0.19716002
• Molar Refractivity: 84.566 cm^3
• Polarizability: 31.003658 Å^3
• Polar Surface Area: 82.94 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: -0.48
• LOG S: -2.31
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5