N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopentanamine

• ChemBase ID: 502239
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: n1cnn(c1)CCC(NC1CCCC1)c1ccccc1
• Canonical SMILES: C1CCC(C1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C16H22N4/c1-2-6-14(7-3-1)16(19-15-8-4-5-9-15)10-11-20-13-17-12-18-20/h1-3,6-7,12-13,15-16,19H,4-5,8-11H2
• InChIKey: SGTJXPOVUVKHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopentanamine
• IUPAC Traditional name: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]cyclopentanamine
• Synonyms: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6768627
• LogD (pH = 7.4): -0.08695462
• Log P: 2.5490847
• Molar Refractivity: 92.4213 cm^3
• Polarizability: 31.30407 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.6
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6