N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 865089
• Molecular Formular: C18H16N8O
• Molecular Mass: 360.37264
• Monoisotopic Mass: 360.14470717
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCc2c(n3cncc3)nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C18H16N8O/c27-18(15-5-3-14(4-6-15)11-26-13-22-23-24-26)21-10-16-2-1-7-20-17(16)25-9-8-19-12-25/h1-9,12-13H,10-11H2,(H,21,27)
• InChIKey: VLCGATDESAOLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.928294
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5649045
• LogD (pH = 7.4): 0.99205357
• Log P: 1.0159239
• Molar Refractivity: 122.8399 cm^3
• Polarizability: 36.56091 Å^3
• Polar Surface Area: 103.41 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: 0.36
• LOG S: -2.13
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 6