5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 860368
• Molecular Formular: C26H43N5O2S
• Molecular Mass: 489.71692
• Monoisotopic Mass: 489.31374664
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H43N5O2S/c1-4-9-31-24-6-5-22(16-23(24)25(27-31)26(32)29-12-14-34-15-13-29)28-10-7-21(8-11-28)30-17-19(2)33-20(3)18-30/h19-22H,4-18H2,1-3H3/t19-,20+,22?
• InChIKey: DXKWZSPPRNBUQO-RLAPIPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 5-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7192193
• LogD (pH = 7.4): 0.89683
• Log P: 2.5052693
• Molar Refractivity: 152.3671 cm^3
• Polarizability: 54.150795 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.24
• LOG S: -4.51
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 3