N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 344884
• Molecular Formular: C26H33N5O2S
• Molecular Mass: 479.63752
• Monoisotopic Mass: 479.23549632
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H33N5O2S/c1-3-11-31-23-10-9-21(17-22(23)25(27-31)26(32)30-12-14-34-15-13-30)29(2)18-20-16-24(33-28-20)19-7-5-4-6-8-19/h4-8,16,21H,3,9-15,17-18H2,1-2H3
• InChIKey: XKBQZEMCBNEKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3617243
• LogD (pH = 7.4): 3.083314
• Log P: 3.6015306
• Molar Refractivity: 149.55 cm^3
• Polarizability: 53.340576 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.17
• LOG S: -5.99
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5