1-methyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 659766
• Molecular Formular: C19H26N4OS2
• Molecular Mass: 390.56594
• Monoisotopic Mass: 390.15480347
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)N1CCSCC1
• InChI: InChI=1S/C19H26N4OS2/c1-22-17-5-4-14(20-7-6-15-3-2-10-26-15)13-16(17)18(21-22)19(24)23-8-11-25-12-9-23/h2-3,10,14,20H,4-9,11-13H2,1H3
• InChIKey: TZVICOUAUHPXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-methyl-3-(thiomorpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-methyl-N-[2-(2-thienyl)ethyl]-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): -0.6759618
• LogD (pH = 7.4): 0.20734899
• Log P: 2.527451
• Molar Refractivity: 120.8045 cm^3
• Polarizability: 41.30792 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: 1.6
• LOG S: -5.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5