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

• ChemBase ID: 731332
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H26N8O/c1-3-13(15-18-10-12(2)19-15)20-16(25)14-11-24(22-21-14)9-8-23-6-4-17-5-7-23/h10-11,13,17H,3-9H2,1-2H3,(H,18,19)(H,20,25)
• InChIKey: TVDHOSNPQYOKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.763348
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8619058
• LogD (pH = 7.4): -1.9755958
• Log P: -0.13506077
• Molar Refractivity: 106.1998 cm^3
• Polarizability: 36.12812 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.94
• LOG S: -2.23
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 7