N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 702638
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1(nnnc1)c1ccc(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C17H16N6O/c18-16-14-4-2-1-3-12(14)9-15(16)20-17(24)11-5-7-13(8-6-11)23-10-19-21-22-23/h1-8,10,15-16H,9,18H2,(H,20,24)/t15-,16-/m0/s1
• InChIKey: VVAWDQLOAFOJCL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.1804 cm^3
• Polarizability: 34.40054 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.271414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6447752
• LogD (pH = 7.4): -0.1621239
• Log P: 1.1718985

供应商提供(Chembridge)

• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.21