methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase ID: 322935
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCn1ncnc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCn1cncn1
• InChI: InChI=1S/C19H25N5O3/c1-27-19(26)16-4-2-15(3-5-16)12-20-9-8-17-6-7-18(25)24(17)11-10-23-14-21-13-22-23/h2-5,13-14,17,20H,6-12H2,1H3
• InChIKey: BSLGCZQHZVYSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2-{5-oxo-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• Synonyms: methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4873686
• LogD (pH = 7.4): -1.3188685
• Log P: 0.6704015
• Molar Refractivity: 113.219 cm^3
• Polarizability: 38.869213 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.09
• LOG S: -2.06
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9