3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea

• ChemBase ID: 545108
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2[nH]ncc2cc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)[nH]nc3)CCC1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-23(2)9-10-24-15(5-6-17(24)25)7-8-19-18(26)21-14-4-3-13-12-20-22-16(13)11-14/h3-4,11-12,15H,5-10H2,1-2H3,(H,20,22)(H2,19,21,26)
• InChIKey: DUFARJYCDXDQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea
• IUPAC Traditional name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indazol-6-yl)urea
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-1H-indazol-6-ylurea

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.8192616
• LogD (pH = 7.4): -1.0638725
• Log P: 0.035061743
• Molar Refractivity: 102.2498 cm^3
• Polarizability: 39.232903 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.845204
• H Acceptors: 4
• H Donor: 3

供应商提供(Chembridge)

• Log P: 0.5
• LOG S: -2.24
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3