1-ethyl-N-[(4-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 788068
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccc(cc1)OC)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4O2S/c1-3-26-20-9-6-17(23-15-16-4-7-18(28-2)8-5-16)14-19(20)21(24-26)22(27)25-10-12-29-13-11-25/h4-5,7-8,17,23H,3,6,9-15H2,1-2H3
• InChIKey: LPJZZPXFJRCECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6235511
• LogD (pH = 7.4): 0.581035
• Log P: 2.5250452
• Molar Refractivity: 130.261 cm^3
• Polarizability: 45.23897 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -5.0
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4