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

• ChemBase ID: 772006
• Molecular Formular: C18H24N4OS2
• Molecular Mass: 376.53936
• Monoisotopic Mass: 376.13915341
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cscc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cscc1)C)N1CCSCC1
• InChI: InChI=1S/C18H24N4OS2/c1-21-16-3-2-14(19-11-13-4-7-25-12-13)10-15(16)17(20-21)18(23)22-5-8-24-9-6-22/h4,7,12,14,19H,2-3,5-6,8-11H2,1H3
• InChIKey: YERLLKBMAHJDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9923565
• LogD (pH = 7.4): 0.36290208
• Log P: 2.1063504
• Molar Refractivity: 116.155 cm^3
• Polarizability: 39.546307 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -4.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4