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

• ChemBase ID: 664903
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H25N7O/c27-19(17-14-25(23-22-17)13-15-7-2-1-3-8-15)20-11-6-12-26-18-10-5-4-9-16(18)21-24-26/h4-5,9-10,14-15H,1-3,6-8,11-13H2,(H,20,27)
• InChIKey: ALRRIBQQKYOHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9080684
• LogD (pH = 7.4): 2.908055
• Log P: 2.908073
• Molar Refractivity: 124.837 cm^3
• Polarizability: 39.746326 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.86
• LOG S: -5.55
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7