[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase ID: 686979
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: n12c(nnc1CCC2)CNCc1c(cc(c(c1)OCC)OCCC)Cl
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C18H25ClN4O2/c1-3-8-25-16-10-14(19)13(9-15(16)24-4-2)11-20-12-18-22-21-17-6-5-7-23(17)18/h9-10,20H,3-8,11-12H2,1-2H3
• InChIKey: QZNHPGFMHSDRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC Traditional name: [(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• Synonyms: (2-chloro-5-ethoxy-4-propoxybenzyl)(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4501411
• LogD (pH = 7.4): 2.3124888
• Log P: 2.3488967
• Molar Refractivity: 100.4017 cm^3
• Polarizability: 38.14675 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -2.23
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 9