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

• ChemBase ID: 840544
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(OC)ccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-3-26-20-10-9-17(23-15-16-7-6-8-18(13-16)28-2)14-19(20)21(24-26)22(27)25-11-4-5-12-25/h6-8,13,17,23H,3-5,9-12,14-15H2,1-2H3
• InChIKey: TUHIPWBKCBIUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(3-methoxyphenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-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): -0.5655742
• LogD (pH = 7.4): 0.6867974
• Log P: 2.5696838
• Molar Refractivity: 122.4419 cm^3
• Polarizability: 42.175182 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: -4.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4