3-(5-amino-1H-1,2,4-triazol-3-yl)-N-butyl-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 363056
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1occc1)CCCC)N
• Canonical SMILES: CCCCN(C(=O)CCc1n[nH]c(n1)N)Cc1ccco1
• InChI: InChI=1S/C14H21N5O2/c1-2-3-8-19(10-11-5-4-9-21-11)13(20)7-6-12-16-14(15)18-17-12/h4-5,9H,2-3,6-8,10H2,1H3,(H3,15,16,17,18)
• InChIKey: KZMVNYUVTWWATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-butyl-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-butyl-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-butyl-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5437402
• LogD (pH = 7.4): 1.5398031
• Log P: 1.575841
• Molar Refractivity: 81.1036 cm^3
• Polarizability: 29.828264 Å^3
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.15
• Polar Surface Area: 101.04 Å^2
• Rotatable Bonds: 8