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

• ChemBase ID: 440728
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1sccc1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N4OS/c1-2-25-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-25)21(26)24-12-4-3-5-13-24/h6-7,14,16,22H,2-5,8-13,15H2,1H3
• InChIKey: XABGGQIWWKTPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(piperidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(piperidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-(1-piperidinylcarbonyl)-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): 0.1701869
• LogD (pH = 7.4): 1.0547361
• Log P: 3.3734663
• Molar Refractivity: 122.335 cm^3
• Polarizability: 41.91862 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -5.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5