N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 601121
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C19H21N5O2/c1-26-16-7-5-15(6-8-16)19(10-2-3-11-19)13-20-18(25)14-4-9-17-21-22-23-24(17)12-14/h4-9,12H,2-3,10-11,13H2,1H3,(H,20,25)
• InChIKey: MLYQQIOYLKVUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9010968
• LogD (pH = 7.4): 2.9010968
• Log P: 2.901097
• Molar Refractivity: 110.2262 cm^3
• Polarizability: 36.811573 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5