N-[(1R,3R)-3-aminocyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 487709
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C14H17N5O/c15-10-5-6-11(7-10)18-14(20)12-3-1-2-4-13(12)19-9-16-8-17-19/h1-4,8-11H,5-7,15H2,(H,18,20)/t10-,11-/m1/s1
• InChIKey: VJLSUCLVHVLMHB-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7837057
• LogD (pH = 7.4): -2.2344701
• Log P: 0.23516858
• Molar Refractivity: 77.2655 cm^3
• Polarizability: 29.364025 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.29
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3