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

• ChemBase ID: 716566
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-2-24-18-8-7-15(21-10-9-16-6-5-13-26-16)14-17(18)19(22-24)20(25)23-11-3-4-12-23/h5-6,13,15,21H,2-4,7-12,14H2,1H3
• InChIKey: WYJYWJKFOLYLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-(1-pyrrolidinylcarbonyl)-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): -0.27438176
• LogD (pH = 7.4): 0.61016744
• Log P: 2.9288976
• Molar Refractivity: 117.734 cm^3
• Polarizability: 40.079872 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: 1.86
• LOG S: -5.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5