N-[(1S,2R)-2-aminocyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 833717
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2[C@@H](CC2)N)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C13H16N6O/c14-11-5-6-12(11)16-13(20)10-3-1-9(2-4-10)7-19-8-15-17-18-19/h1-4,8,11-12H,5-7,14H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: VZWNBNMIADBEEF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.100109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0751512
• LogD (pH = 7.4): -1.9375751
• Log P: -0.12015102
• Molar Refractivity: 86.9535 cm^3
• Polarizability: 27.772816 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.0
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4