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

• ChemBase ID: 863444
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-27-20-12-11-18(24-16-17-9-5-6-10-21(17)29-2)15-19(20)22(25-27)23(28)26-13-7-4-8-14-26/h5-6,9-10,18,24H,3-4,7-8,11-16H2,1-2H3
• InChIKey: YOHQNNOUEJOUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.011137709
• LogD (pH = 7.4): 1.5311396
• Log P: 3.0142524
• Molar Refractivity: 127.0429 cm^3
• Polarizability: 44.016384 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: 2.31
• LOG S: -5.17
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4