1-(diphenylmethyl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321859
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nnc(c1)C(=O)NCC[C@@H]1NCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCC[C@H]1CCCN1
• InChI: InChI=1S/C22H25N5O/c28-22(24-15-13-19-12-7-14-23-19)20-16-27(26-25-20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,19,21,23H,7,12-15H2,(H,24,28)/t19-/m1/s1
• InChIKey: DAMBPOVXMLWTNG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(diphenylmethyl)-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(diphenylmethyl)-N-{2-[(2R)-2-pyrrolidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.837563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.09041859
• LogD (pH = 7.4): 0.0055760047
• Log P: 2.6478446
• Molar Refractivity: 120.6179 cm^3
• Polarizability: 41.89178 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.78
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7