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

• ChemBase ID: 511489
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)N1CCCCCC1
• InChI: InChI=1S/C21H30N4OS/c1-24-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-24)21(26)25-12-4-2-3-5-13-25/h6-7,14,16,22H,2-5,8-13,15H2,1H3
• InChIKey: OKLLFKYTMNIYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-methyl-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25781316
• LogD (pH = 7.4): 1.141114
• Log P: 3.461227
• Molar Refractivity: 122.1874 cm^3
• Polarizability: 41.918774 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: 2.45
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5