3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase ID: 523878
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nnn(c1)CCC)NC(=O)c1cc(CN2CC=CC2)ccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)c1cccc(c1)CN1CC=CC1
• InChI: InChI=1S/C17H21N5O/c1-2-8-22-13-16(19-20-22)18-17(23)15-7-5-6-14(11-15)12-21-9-3-4-10-21/h3-7,11,13H,2,8-10,12H2,1H3,(H,18,23)
• InChIKey: PCERJVLIEZESGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)benzamide
• IUPAC Traditional name: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-(1-propyl-1,2,3-triazol-4-yl)benzamide
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.95008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86840165
• LogD (pH = 7.4): 2.515297
• Log P: 2.8829901
• Molar Refractivity: 105.3303 cm^3
• Polarizability: 34.07563 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.86
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6