N,2-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide

• ChemBase ID: 370383
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: c1(C(=O)N(Cc2n(cnn2)CCC)C)c(occ1)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1ccoc1C)C
• InChI: InChI=1S/C13H18N4O2/c1-4-6-17-9-14-15-12(17)8-16(3)13(18)11-5-7-19-10(11)2/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: DRWNJJXSADJRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4326514
• LogD (pH = 7.4): 0.4327679
• Log P: 0.4327694
• Molar Refractivity: 73.8728 cm^3
• Polarizability: 26.500141 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.03
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5