N-[(1R,3R)-3-aminocyclopentyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 689899
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: n1c(nnn1C)c1ccc(C(=O)N[C@H]2C[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C14H18N6O/c1-20-18-13(17-19-20)9-2-4-10(5-3-9)14(21)16-12-7-6-11(15)8-12/h2-5,11-12H,6-8,15H2,1H3,(H,16,21)/t11-,12-/m1/s1
• InChIKey: OADVCCIIVWBNIG-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2192483
• LogD (pH = 7.4): -1.539691
• Log P: 0.9720231
• Molar Refractivity: 102.3079 cm^3
• Polarizability: 30.267694 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -2.83
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3