N-{5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase ID: 739963
• Molecular Formular: C27H26FN5O2
• Molecular Mass: 471.5260432
• Monoisotopic Mass: 471.20705332
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C27H26FN5O2/c1-18(34)31-25-15-20(27(35)32-12-9-19(16-32)22-7-2-3-8-23(22)28)14-24-26(25)33(17-30-24)13-10-21-6-4-5-11-29-21/h2-8,11,14-15,17,19H,9-10,12-13,16H2,1H3,(H,31,34)
• InChIKey: QMRXCVSBDVNLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazol-7-yl}acetamide
• IUPAC Traditional name: N-{6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-3-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazol-4-yl}acetamide
• Synonyms: N-{5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5670824
• LogD (pH = 7.4): 2.8860977
• Log P: 2.8914444
• Molar Refractivity: 132.5569 cm^3
• Polarizability: 50.464264 Å^3
• Polar Surface Area: 80.12 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: 2.95
• LOG S: -6.84
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6