3-(1H-indazol-7-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase ID: 821931
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c12c(NC(=O)NCC(N3CCOCC3)c3cnccc3)cccc2cn[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(23-16-5-1-3-15-12-22-24-18(15)16)21-13-17(14-4-2-6-20-11-14)25-7-9-27-10-8-25/h1-6,11-12,17H,7-10,13H2,(H,22,24)(H2,21,23,26)
• InChIKey: RKHZECJPAREBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-7-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(1H-indazol-7-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• Synonyms: N-1H-indazol-7-yl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.490978
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4550413
• LogD (pH = 7.4): 0.7841834
• Log P: 0.7908604
• Molar Refractivity: 103.729 cm^3
• Polarizability: 40.044415 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -1.06
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 5