N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 714319
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(F)cccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-24-18-7-6-13(19(27)22-11-14-4-2-3-5-16(14)21)10-17(18)23-20(24)25-9-8-15(26)12-25/h2-7,10,15,26H,8-9,11-12H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: ATIRBYKIDNWVQL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(2-fluorobenzyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.314962
• LogD (pH = 7.4): 2.4725928
• Log P: 2.4750652
• Molar Refractivity: 101.4301 cm^3
• Polarizability: 38.72136 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.47
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4