1-(2-aminoethyl)-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 391939
• Molecular Formular: C14H26N6O
• Molecular Mass: 294.39584
• Monoisotopic Mass: 294.21680948
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCC(N1CCCC1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCC(N1CCCC1)C)C
• InChI: InChI=1S/C14H26N6O/c1-12(19-7-3-4-8-19)5-9-18(2)14(21)13-11-20(10-6-15)17-16-13/h11-12H,3-10,15H2,1-2H3
• InChIKey: UQOZZWNUDUBWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-methyl-N-[3-(pyrrolidin-1-yl)butyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-methyl-N-(3-pyrrolidin-1-ylbutyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.52
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -1.33

JChem

• Molar Refractivity: 94.6123 cm^3
• Polarizability: 31.618671 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.5603504
• LogD (pH = 7.4): -4.4001174
• Log P: -0.19193427