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

• ChemBase ID: 776497
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(F)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H31FN4O/c1-2-28-21-11-10-19(25-16-17-8-7-9-18(24)14-17)15-20(21)22(26-28)23(29)27-12-5-3-4-6-13-27/h7-9,14,19,25H,2-6,10-13,15-16H2,1H3
• InChIKey: OCYIARJNQUTHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6500464
• LogD (pH = 7.4): 1.9792799
• Log P: 3.7591944
• Molar Refractivity: 125.3971 cm^3
• Polarizability: 42.998127 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: -5.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4