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

• ChemBase ID: 792928
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC1CCc3c(C1)c(nn3CC)C(=O)N1CCCCC1)cccc2
• InChI: InChI=1S/C27H34N4O2/c1-3-31-24-13-12-20(17-22(24)26(29-31)27(32)30-15-7-4-8-16-30)28-18-23-21-10-6-5-9-19(21)11-14-25(23)33-2/h5-6,9-11,14,20,28H,3-4,7-8,12-13,15-18H2,1-2H3
• InChIKey: ILJNLAUZFCVINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(2-methoxynaphthalen-1-yl)methyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-[(2-methoxy-1-naphthyl)methyl]-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): 0.9063507
• LogD (pH = 7.4): 2.2647603
• Log P: 4.0037293
• Molar Refractivity: 143.4931 cm^3
• Polarizability: 51.53371 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: 3.49
• LOG S: -6.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4