1-(1H-indazol-4-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase ID: 714738
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c2c([nH]nc2)ccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1cccc2c1cn[nH]2
• InChI: InChI=1S/C16H21N5O3/c1-24-6-5-21-10-11(7-15(21)22)8-17-16(23)19-13-3-2-4-14-12(13)9-18-20-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,20)(H2,17,19,23)
• InChIKey: XBQCDOXJKJZRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-4-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(1H-indazol-4-yl)-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• Synonyms: N-1H-indazol-4-yl-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.49034956
• LogD (pH = 7.4): -0.490346
• Log P: -0.49033216
• Molar Refractivity: 90.7478 cm^3
• Polarizability: 34.734913 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.12
• LOG S: -3.03
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6