3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 446355
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCn2nnc3c2cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-8-9-15-17(13-14)23-21(22-15)19-7-4-11-26(19)20(28)10-12-27-18-6-3-2-5-16(18)24-25-27/h2-3,5-6,8-9,13,19H,4,7,10-12H2,1H3,(H,22,23)
• InChIKey: DNJUTUUKKGLOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 1-{3-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8331304
• LogD (pH = 7.4): 2.9928992
• Log P: 2.9954367
• Molar Refractivity: 116.8513 cm^3
• Polarizability: 42.82937 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -5.46
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4