N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 739177
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: C(=O)(N(Cc1ncccc1)CC(C)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccccn1)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)11-24(12-14-7-5-6-10-19-14)18(25)16-9-4-3-8-15(16)17-20-22-23-21-17/h3-10,13H,11-12H2,1-2H3,(H,20,21,22,23)
• InChIKey: NLTJWKLDTKUBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-isobutyl-N-(pyridin-2-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2044487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1913768
• LogD (pH = 7.4): 0.78185886
• Log P: 1.8966601
• Molar Refractivity: 107.9697 cm^3
• Polarizability: 36.40127 Å^3
• Polar Surface Area: 87.66 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: 1.0
• LOG S: -1.21
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6