methyl(pentan-3-yl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 501320
• Molecular Formular: C12H24N4
• Molecular Mass: 224.34576
• Monoisotopic Mass: 224.20009679
• SMILES: c1(n(cnn1)C(C)C)CN(C(CC)CC)C
• Canonical SMILES: CCC(N(Cc1nncn1C(C)C)C)CC
• InChI: InChI=1S/C12H24N4/c1-6-11(7-2)15(5)8-12-14-13-9-16(12)10(3)4/h9-11H,6-8H2,1-5H3
• InChIKey: RDZXPLLTPUWMLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pentan-3-yl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)pentan-3-ylamine
• Synonyms: (1-ethylpropyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.41704646
• LogD (pH = 7.4): 1.2759397
• Log P: 1.7243742
• Molar Refractivity: 69.3782 cm^3
• Polarizability: 26.122374 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -0.97
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6