1-ethyl-N-(3-phenylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 665538
• Molecular Formular: C23H32N4OS
• Molecular Mass: 412.59138
• Monoisotopic Mass: 412.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCc1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCc1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H32N4OS/c1-2-27-21-11-10-19(24-12-6-9-18-7-4-3-5-8-18)17-20(21)22(25-27)23(28)26-13-15-29-16-14-26/h3-5,7-8,19,24H,2,6,9-17H2,1H3
• InChIKey: GUFNIUHEEQAXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(3-phenylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-(3-phenylpropyl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-phenylpropyl)-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20134313
• LogD (pH = 7.4): 0.9636201
• Log P: 3.4159462
• Molar Refractivity: 133.1538 cm^3
• Polarizability: 46.330475 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6