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

• ChemBase ID: 581165
• Molecular Formular: C19H26N4OS2
• Molecular Mass: 390.56594
• Monoisotopic Mass: 390.15480347
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cscc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cscc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H26N4OS2/c1-2-23-17-4-3-15(20-12-14-5-8-26-13-14)11-16(17)18(21-23)19(24)22-6-9-25-10-7-22/h5,8,13,15,20H,2-4,6-7,9-12H2,1H3
• InChIKey: FQQVOOZYXIBRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(thiomorpholine-4-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-thienylmethyl)-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): -0.6351182
• LogD (pH = 7.4): 0.7211648
• Log P: 2.4631584
• Molar Refractivity: 120.9036 cm^3
• Polarizability: 41.38332 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -5.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4