3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 604362
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c([nH]nc1CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c20-19-21-17(22-23-19)6-7-18(26)25-9-3-8-24(10-11-25)16-12-14-4-1-2-5-15(14)13-16/h1-2,4-5,16H,3,6-13H2,(H3,20,21,22,23)
• InChIKey: PFKWTMMPOUCJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 3-{3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.250602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5523071
• LogD (pH = 7.4): 0.19693203
• Log P: 0.74753815
• Molar Refractivity: 103.4894 cm^3
• Polarizability: 38.36391 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 4