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

• ChemBase ID: 731317
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccccc1CNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-3-28-21-13-12-19(25-17-18-10-6-7-11-22(18)30-2)16-20(21)23(26-28)24(29)27-14-8-4-5-9-15-27/h6-7,10-11,19,25H,3-5,8-9,12-17H2,1-2H3
• InChIKey: DRMNGJMLPYOREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45570636
• LogD (pH = 7.4): 1.9757082
• Log P: 3.458821
• Molar Refractivity: 131.6439 cm^3
• Polarizability: 45.857815 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: 2.87
• LOG S: -5.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4