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

• ChemBase ID: 412282
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N4O2S/c1-3-24-18-7-5-15(21-13-16-6-4-14(2)26-16)12-17(18)19(22-24)20(25)23-8-10-27-11-9-23/h4,6,15,21H,3,5,7-13H2,1-2H3
• InChIKey: HSXGRYDWRTXMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-[(5-methyl-2-furyl)methyl]-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): -0.69967127
• LogD (pH = 7.4): 1.0221353
• Log P: 1.9425243
• Molar Refractivity: 121.3384 cm^3
• Polarizability: 41.364418 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -4.96
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4