N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase ID: 648492
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: n1nc2c(n1CCNC(=O)Cc1cn(cc1)C)cccc2
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H17N5O/c1-19-8-6-12(11-19)10-15(21)16-7-9-20-14-5-3-2-4-13(14)17-18-20/h2-6,8,11H,7,9-10H2,1H3,(H,16,21)
• InChIKey: VJOSWVCURVGTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.631371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5847169
• LogD (pH = 7.4): 1.584721
• Log P: 1.5847211
• Molar Refractivity: 91.0451 cm^3
• Polarizability: 31.402515 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -3.84
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5