1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 409728
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(=O)CCn2cnnc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCn1cnnc1
• InChI: InChI=1S/C19H25N5O/c25-19(7-8-22-14-20-21-15-22)24-11-9-23(10-12-24)18-6-5-16-3-1-2-4-17(16)13-18/h1-4,14-15,18H,5-13H2
• InChIKey: GPJYVEJIIBIBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4097822
• LogD (pH = 7.4): 0.32370085
• Log P: 0.8778839
• Molar Refractivity: 99.5238 cm^3
• Polarizability: 37.236282 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: 1.42
• LOG S: -2.89
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4