2-(morpholin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase ID: 509018
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: n12c(nnc1CCC2)CNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C12H19N5O2/c18-12(6-9-8-19-5-3-13-9)14-7-11-16-15-10-2-1-4-17(10)11/h9,13H,1-8H2,(H,14,18)
• InChIKey: DGDXSUROEIJARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC Traditional name: 2-(morpholin-3-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.293196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2167273
• LogD (pH = 7.4): -2.4997928
• Log P: -1.9274207
• Molar Refractivity: 70.2843 cm^3
• Polarizability: 26.555841 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.71
• LOG S: -0.13
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4