N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 562614
• Molecular Formular: C21H24ClN5O
• Molecular Mass: 397.90116
• Monoisotopic Mass: 397.16693809
• SMILES: n1c2c([nH]c1CCCNC(=O)C(N1CCCC1)c1cnccc1)ccc(c2)Cl
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H24ClN5O/c22-16-7-8-17-18(13-16)26-19(25-17)6-4-10-24-21(28)20(27-11-1-2-12-27)15-5-3-9-23-14-15/h3,5,7-9,13-14,20H,1-2,4,6,10-12H2,(H,24,28)(H,25,26)
• InChIKey: JCDHCSZAQWMHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.465267
• LogD (pH = 7.4): 2.1670887
• Log P: 2.423057
• Molar Refractivity: 109.6429 cm^3
• Polarizability: 43.780094 Å^3
• Polar Surface Area: 73.91 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: 2.42
• LOG S: -2.87
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7