N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 711712
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(CC(=C)C)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN(C1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCCC1)CC(=C)C
• InChI: InChI=1S/C22H36N4O/c1-6-24(14-16(2)3)18-9-10-20-19(13-18)21(23-26(20)15-17(4)5)22(27)25-11-7-8-12-25/h17-18H,2,6-15H2,1,3-5H3
• InChIKey: JWIRVPSIURLTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-ethyl-1-isobutyl-N-(2-methyl-2-propen-1-yl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36433738
• LogD (pH = 7.4): 1.9170411
• Log P: 3.604844
• Molar Refractivity: 123.8497 cm^3
• Polarizability: 42.716747 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.13
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5