N-[4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 786611
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1nc(cn1C[C@@H]1N(CCC1)CC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCN1CCC[C@@H]1Cn1nnc(c1)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H23N5O/c1-3-21-10-4-5-16(21)11-22-12-17(19-20-22)14-6-8-15(9-7-14)18-13(2)23/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,18,23)/t16-/m1/s1
• InChIKey: MRDWRCBSBRXASN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1,2,3-triazol-4-yl)phenyl]acetamide
• Synonyms: N-[4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2607174
• LogD (pH = 7.4): 2.2251536E-4
• Log P: 2.132033
• Molar Refractivity: 102.9245 cm^3
• Polarizability: 35.70384 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5