1-ethyl-N-(2-phenylethyl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 697967
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-26-20-11-10-18(23-13-12-17-8-4-3-5-9-17)16-19(20)21(24-26)22(27)25-14-6-7-15-25/h3-5,8-9,18,23H,2,6-7,10-16H2,1H3
• InChIKey: OEIIFJNCNNCEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1939074
• LogD (pH = 7.4): 0.6235611
• Log P: 3.0160162
• Molar Refractivity: 120.7337 cm^3
• Polarizability: 41.426 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: 1.76
• LOG S: -5.21
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5