N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 638384
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1nn(cn1)CCC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C17H25N7O/c25-16(8-12-24-14-20-21-22-24)19-13-15-7-6-9-18-17(15)23-10-4-2-1-3-5-11-23/h6-7,9,14H,1-5,8,10-13H2,(H,19,25)
• InChIKey: ZTTLTHIQWNFLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7352617
• LogD (pH = 7.4): 1.4088343
• Log P: 1.4332467
• Molar Refractivity: 109.5793 cm^3
• Polarizability: 35.98746 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -3.41
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6