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

• ChemBase ID: 588458
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(cnnc1)CCC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCn1cnnc1
• InChI: InChI=1S/C19H25N5O/c25-19(6-9-22-14-20-21-15-22)24-8-3-7-23(10-11-24)18-12-16-4-1-2-5-17(16)13-18/h1-2,4-5,14-15,18H,3,6-13H2
• InChIKey: HFVOZAUYFOQXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5155704
• LogD (pH = 7.4): -0.8031245
• Log P: 0.493275
• Molar Refractivity: 99.7882 cm^3
• Polarizability: 37.23535 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4