N'-(2,4-dimethylphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanediamide

• ChemBase ID: 652459
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n12c(nnc1CCC2)CNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H21N5O2/c1-11-5-6-13(12(2)8-11)19-17(24)9-16(23)18-10-15-21-20-14-4-3-7-22(14)15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: QOVQZTGCCGMVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.871212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83884853
• LogD (pH = 7.4): 0.8392164
• Log P: 0.8392225
• Molar Refractivity: 93.4097 cm^3
• Polarizability: 33.824585 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.34
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5