N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 331016
• Molecular Formular: C18H30N8O
• Molecular Mass: 374.4838
• Monoisotopic Mass: 374.25425762
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H30N8O/c1-18(2,3)16(13-25-9-6-20-14-25)21-17(27)15-12-26(23-22-15)11-10-24-7-4-19-5-8-24/h6,9,12,14,16,19H,4-5,7-8,10-11,13H2,1-3H3,(H,21,27)
• InChIKey: FXZZYGTZTKBKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.81533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1259956
• LogD (pH = 7.4): -1.3391337
• Log P: 0.5521109
• Molar Refractivity: 115.449 cm^3
• Polarizability: 39.87474 Å^3
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.38
• LOG S: -2.92
• Polar Surface Area: 92.9 Å^2
• Rotatable Bonds: 8