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

• ChemBase ID: 644161
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-2-28-21-12-11-18(25-16-17-9-5-6-10-20(17)24)15-19(21)22(26-28)23(29)27-13-7-3-4-8-14-27/h5-6,9-10,18,25H,2-4,7-8,11-16H2,1H3
• InChIKey: IKXSXJDXPZRATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8217687
• LogD (pH = 7.4): 2.410463
• Log P: 3.7591944
• Molar Refractivity: 125.3971 cm^3
• Polarizability: 42.997997 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.41
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4