2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 601439
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2nnn(c2)CCN)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N7O/c1-22-14-6-3-2-5-12(14)19-16(22)15-7-4-9-24(15)17(25)13-11-23(10-8-18)21-20-13/h2-3,5-6,11,15H,4,7-10,18H2,1H3
• InChIKey: NYSQUMHRXAVKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2473981
• LogD (pH = 7.4): -1.3409449
• Log P: 0.83241653
• Molar Refractivity: 104.8011 cm^3
• Polarizability: 36.53915 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -2.17
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 4