N-(pyridin-2-ylmethyl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide

• ChemBase ID: 530086
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: n1nn(cn1)CCC(=O)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)NCc1ccccn1)CCn1cnnn1
• InChI: InChI=1S/C17H17N7O2/c25-16(8-10-24-12-20-22-23-24)21-15-7-2-1-6-14(15)17(26)19-11-13-5-3-4-9-18-13/h1-7,9,12H,8,10-11H2,(H,19,26)(H,21,25)
• InChIKey: OIVOTDSZYOVECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-2-[3-(1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• Synonyms: N-(pyridin-2-ylmethyl)-2-{[3-(1H-tetrazol-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.591062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7966287
• LogD (pH = 7.4): 0.8143647
• Log P: 0.81459856
• Molar Refractivity: 108.5045 cm^3
• Polarizability: 35.13101 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.72
• LOG S: -1.08
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 7