1-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-ethylurea

• ChemBase ID: 557265
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)NCC
• Canonical SMILES: CCNC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-22-21(27)23-20-19-17(25-11-13-28-14-12-25)9-6-10-18(19)26(24-20)15-16-7-4-3-5-8-16/h3-10H,2,11-15H2,1H3,(H2,22,23,24,27)
• InChIKey: NXEDZTOLRBTFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-ethylurea
• IUPAC Traditional name: 1-[1-benzyl-4-(morpholin-4-yl)indazol-3-yl]-3-ethylurea
• Synonyms: N-(1-benzyl-4-morpholin-4-yl-1H-indazol-3-yl)-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.170028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1130974
• LogD (pH = 7.4): 3.1130364
• Log P: 3.1131067
• Molar Refractivity: 122.9033 cm^3
• Polarizability: 42.318398 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.42
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5