4-(3-amino-1H-1,2,4-triazole-5-amido)-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 581027
• Molecular Formular: C11H19N7O2
• Molecular Mass: 281.31426
• Monoisotopic Mass: 281.16002288
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H19N7O2/c1-2-13-11(20)18-5-3-7(4-6-18)14-9(19)8-15-10(12)17-16-8/h7H,2-6H2,1H3,(H,13,20)(H,14,19)(H3,12,15,16,17)
• InChIKey: UZURBQHDOCLWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-1H-1,2,4-triazole-5-amido)-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-(5-amino-2H-1,2,4-triazole-3-amido)-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]amino}-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9505267
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6082324
• LogD (pH = 7.4): -1.7114683
• Log P: -1.6067295
• Molar Refractivity: 75.0625 cm^3
• Polarizability: 26.7371 Å^3
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.95
• LOG S: -1.75
• Polar Surface Area: 129.03 Å^2
• Rotatable Bonds: 3