1-ethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 631390
• Molecular Formular: C26H37N5OS
• Molecular Mass: 467.66988
• Monoisotopic Mass: 467.27188183
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccc(c1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H37N5OS/c1-3-31-24-8-7-22(18-23(24)25(27-31)26(32)30-13-15-33-16-14-30)29-11-9-28(10-12-29)19-21-6-4-5-20(2)17-21/h4-6,17,22H,3,7-16,18-19H2,1-2H3
• InChIKey: YRXMWUMBTQVUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-ethyl-5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-ethyl-5-[4-(3-methylbenzyl)-1-piperazinyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.73813015
• LogD (pH = 7.4): 2.5119302
• Log P: 3.4263053
• Molar Refractivity: 150.1838 cm^3
• Polarizability: 52.650604 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -4.4
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4