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

• ChemBase ID: 581499
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-3-26-19-11-10-17(23-15-16-8-4-5-9-20(16)28-2)14-18(19)21(24-26)22(27)25-12-6-7-13-25/h4-5,8-9,17,23H,3,6-7,10-15H2,1-2H3
• InChIKey: DRYZUZGCBLZQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(2-methoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43343094
• LogD (pH = 7.4): 1.086571
• Log P: 2.5696838
• Molar Refractivity: 122.4419 cm^3
• Polarizability: 42.175392 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -4.84
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4