N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopentanamine

• ChemBase ID: 738734
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: c1(n(cnn1)CCOC)C(NC1CCCC1)C
• Canonical SMILES: COCCn1cnnc1C(NC1CCCC1)C
• InChI: InChI=1S/C12H22N4O/c1-10(14-11-5-3-4-6-11)12-15-13-9-16(12)7-8-17-2/h9-11,14H,3-8H2,1-2H3
• InChIKey: RVOZYHIXZKRGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopentanamine
• IUPAC Traditional name: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}cyclopentanamine
• Synonyms: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8903722
• LogD (pH = 7.4): -0.15634277
• Log P: 0.62600607
• Molar Refractivity: 68.6513 cm^3
• Polarizability: 26.08934 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.29
• LOG S: 0.32
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6