N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 545672
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC=C(CC2)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(=CC2)C)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N6O2/c1-11-4-6-21(7-5-11)16(23)17-13-8-14(10-15(9-13)24-3)22-12(2)18-19-20-22/h4,8-10H,5-7H2,1-3H3,(H,17,23)
• InChIKey: NDCVTKDHUJJJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2152935
• LogD (pH = 7.4): 1.2152921
• Log P: 1.2152938
• Molar Refractivity: 94.6165 cm^3
• Polarizability: 34.211758 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -3.19
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3