1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 692511
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCn1nnnc1C)OC
• InChI: InChI=1S/C17H23N5O3/c1-12-18-19-20-22(12)9-7-17(23)21-8-6-13(11-21)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,13H,6-9,11H2,1-3H3
• InChIKey: UYCYEXFWUIVADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-5-methyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4204131
• LogD (pH = 7.4): 0.42041373
• Log P: 0.42041373
• Molar Refractivity: 105.4089 cm^3
• Polarizability: 35.2042 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: -2.46
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 6