5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 837359
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc2c(c1)nn[nH]2)OC
• InChI: InChI=1S/C19H20N4O3/c1-25-14-4-6-18(26-2)15(10-14)13-7-8-23(11-13)19(24)12-3-5-16-17(9-12)21-22-20-16/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,20,21,22)
• InChIKey: BWPSHQAKHBZZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1876743
• LogD (pH = 7.4): 2.1272147
• Log P: 2.1885064
• Molar Refractivity: 97.9639 cm^3
• Polarizability: 37.868603 Å^3
• Polar Surface Area: 80.34 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: 1.91
• LOG S: -3.4
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 4