N-ethyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 698662
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ccncc1)CC)C
• Canonical SMILES: CCN(C(=O)CCc1nncn1C)Cc1ccncc1
• InChI: InChI=1S/C14H19N5O/c1-3-19(10-12-6-8-15-9-7-12)14(20)5-4-13-17-16-11-18(13)2/h6-9,11H,3-5,10H2,1-2H3
• InChIKey: DCAPUQWHMRUOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: N-ethyl-3-(4-methyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• Synonyms: N-ethyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.539832
• LogD (pH = 7.4): -0.43167597
• Log P: -0.43005416
• Molar Refractivity: 78.2796 cm^3
• Polarizability: 28.983068 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.45
• LOG S: -0.82
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6