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

• ChemBase ID: 444286
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4O2S/c1-3-26-20-8-7-17(23-15-16-5-4-6-18(13-16)28-2)14-19(20)21(24-26)22(27)25-9-11-29-12-10-25/h4-6,13,17,23H,3,7-12,14-15H2,1-2H3
• InChIKey: PWBDBGJWUFSIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-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): -0.6102101
• LogD (pH = 7.4): 0.642171
• Log P: 2.5250452
• Molar Refractivity: 130.261 cm^3
• Polarizability: 45.239002 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