N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 512630
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H19N7O/c25-17(15-3-1-2-4-16(15)24-10-18-9-21-24)22-13-5-7-14(8-6-13)23-11-19-20-12-23/h1-4,9-14H,5-8H2,(H,22,25)/t13-,14-
• InChIKey: AQBAPSYRGMGXKM-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4956317
• LogD (pH = 7.4): 0.49598578
• Log P: 0.4959903
• Molar Refractivity: 96.117 cm^3
• Polarizability: 35.14566 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.12
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4