3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

• ChemBase ID: 326577
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n1nc2c(NC(=O)NCCC3N(C(=O)CC3)CCN(C)C)cccc2[nH]1
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc3c2nn[nH]3)CCC1=O)C
• InChI: InChI=1S/C17H25N7O2/c1-23(2)10-11-24-12(6-7-15(24)25)8-9-18-17(26)19-13-4-3-5-14-16(13)21-22-20-14/h3-5,12H,6-11H2,1-2H3,(H2,18,19,26)(H,20,21,22)
• InChIKey: BUYJIKBJANXIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.778188
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.811632
• LogD (pH = 7.4): -1.0880356
• Log P: -0.6667288
• Molar Refractivity: 100.2348 cm^3
• Polarizability: 38.37724 Å^3
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -3.15
• Polar Surface Area: 106.25 Å^2
• Rotatable Bonds: 7