N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 519630
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H27N7O/c28-20(18-15-26(24-23-18)14-11-16-7-2-1-3-8-16)21-12-6-13-27-19-10-5-4-9-17(19)22-25-27/h4-5,9-10,15-16H,1-3,6-8,11-14H2,(H,21,28)
• InChIKey: GYWPYXSVVRTKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2746835
• LogD (pH = 7.4): 3.27467
• Log P: 3.274688
• Molar Refractivity: 129.515 cm^3
• Polarizability: 41.58638 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.39
• LOG S: -6.19
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8