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

• ChemBase ID: 845376
• Molecular Formular: C20H28N4OS2
• Molecular Mass: 404.59252
• Monoisotopic Mass: 404.17045354
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4OS2/c1-3-24-18-5-4-16(22(2)13-15-6-9-27-14-15)12-17(18)19(21-24)20(25)23-7-10-26-11-8-23/h6,9,14,16H,3-5,7-8,10-13H2,1-2H3
• InChIKey: JRIIHWCMYIFXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26149037
• LogD (pH = 7.4): 1.4020661
• Log P: 2.8462062
• Molar Refractivity: 126.1983 cm^3
• Polarizability: 43.221188 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.29
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4