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

• ChemBase ID: 570684
• Molecular Formular: C22H39N5O
• Molecular Mass: 389.57796
• Monoisotopic Mass: 389.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(CN(C)C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H39N5O/c1-6-27-19-11-10-17(23-15-22(2,3)16-25(4)5)14-18(19)20(24-27)21(28)26-12-8-7-9-13-26/h17,23H,6-16H2,1-5H3
• InChIKey: VPHQLZVMFSMOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N'-[1-ethyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-N,N,2,2-tetramethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.198744
• LogD (pH = 7.4): -0.77905345
• Log P: 2.49773
• Molar Refractivity: 127.6109 cm^3
• Polarizability: 44.483715 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.51
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5