[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 676322
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1c(n(nc1C1CC1)CCCC)CN(Cc1ccncc1)C
• Canonical SMILES: CCCCn1nc(nc1CN(Cc1ccncc1)C)C1CC1
• InChI: InChI=1S/C17H25N5/c1-3-4-11-22-16(19-17(20-22)15-5-6-15)13-21(2)12-14-7-9-18-10-8-14/h7-10,15H,3-6,11-13H2,1-2H3
• InChIKey: GKKIDEJMOPFXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(pyridin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2258592
• LogD (pH = 7.4): 2.7412598
• Log P: 2.7540262
• Molar Refractivity: 100.3581 cm^3
• Polarizability: 33.99742 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -0.6
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 8