3-(1H-1,2,3-benzotriazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase ID: 547944
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1nc2c(n1CCC(=O)N[C@H]1CC[C@H](n3cnnc3)CC1)cccc2
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H21N7O/c25-17(9-10-24-16-4-2-1-3-15(16)21-22-24)20-13-5-7-14(8-6-13)23-11-18-19-12-23/h1-4,11-14H,5-10H2,(H,20,25)/t13-,14-
• InChIKey: IJPXHOHNXOHLDK-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60555077
• LogD (pH = 7.4): 0.6058136
• Log P: 0.605817
• Molar Refractivity: 105.3251 cm^3
• Polarizability: 36.275578 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.1
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5