N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 771670
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCCN2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6O/c26-19(15-6-8-18(9-7-15)25-14-21-22-23-25)20-10-3-11-24-12-16-4-1-2-5-17(16)13-24/h1-2,4-9,14H,3,10-13H2,(H,20,26)
• InChIKey: VELVKWBYNXDKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6452629
• LogD (pH = 7.4): 1.0872959
• Log P: 1.6392912
• Molar Refractivity: 103.0197 cm^3
• Polarizability: 38.081905 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6