4-[(dipropylamino)methyl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase ID: 318165
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n12c(nnc1CCC2)CNC(=O)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCc1nnc2n1CCC2)CCC
• InChI: InChI=1S/C20H29N5O/c1-3-11-24(12-4-2)15-16-7-9-17(10-8-16)20(26)21-14-19-23-22-18-6-5-13-25(18)19/h7-10H,3-6,11-15H2,1-2H3,(H,21,26)
• InChIKey: HRUXAYSVKIGTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3834909
• LogD (pH = 7.4): -0.24135871
• Log P: 2.0400813
• Molar Refractivity: 106.4643 cm^3
• Polarizability: 39.577747 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9