1-(2,3-dihydro-1H-inden-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-diazepane

• ChemBase ID: 667334
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(nnn1)ccc(c2)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(17-6-7-19-21-22-23-26(19)14-17)25-9-3-8-24(10-11-25)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-7,14,18H,3,8-13H2
• InChIKey: LQXZKOBMKSZMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1,4-diazepane
• Synonyms: 6-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66465807
• LogD (pH = 7.4): 1.1010972
• Log P: 2.1207943
• Molar Refractivity: 116.2855 cm^3
• Polarizability: 38.61078 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.77
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2