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

• ChemBase ID: 421247
• Molecular Formular: C11H20N4
• Molecular Mass: 208.3033
• Monoisotopic Mass: 208.16879666
• SMILES: c1(n(cnn1)CCC)CNC1CCCC1
• Canonical SMILES: CCCn1cnnc1CNC1CCCC1
• InChI: InChI=1S/C11H20N4/c1-2-7-15-9-13-14-11(15)8-12-10-5-3-4-6-10/h9-10,12H,2-8H2,1H3
• InChIKey: MTNVNDADBPUXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4635104
• LogD (pH = 7.4): 0.2701038
• Log P: 0.9835477
• Molar Refractivity: 62.3865 cm^3
• Polarizability: 23.549881 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.67
• LOG S: -0.28
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5