N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 682292
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H20N6O/c1-12-6-4-5-7-14(12)15(22(2)3)11-18-17(24)13-8-9-23-16(10-13)19-20-21-23/h4-10,15H,11H2,1-3H3,(H,18,24)
• InChIKey: CXPKMNNKANCXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.193555
• Molar Refractivity: 105.469 cm^3
• Polarizability: 34.6203 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.438044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5389739
• LogD (pH = 7.4): 1.2318006

供应商提供(Chembridge)

• Log P: 1.31
• LOG S: -2.68
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1