(2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase ID: 495679
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)[C@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@H](C1)n1nnc(c1)Cn1c(C)nc2c1cccc2)CC
• InChI: InChI=1S/C20H27N7O/c1-4-25(5-2)20(28)18-10-16(11-21-18)27-13-15(23-24-27)12-26-14(3)22-17-8-6-7-9-19(17)26/h6-9,13,16,18,21H,4-5,10-12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: SFHBTYWKGMBRFZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N,N-diethyl-4-{4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• Synonyms: (4S)-N,N-diethyl-4-{4-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6665306
• LogD (pH = 7.4): -0.6941786
• Log P: 1.0869375
• Molar Refractivity: 117.8904 cm^3
• Polarizability: 42.27126 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.78
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6