3-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 399634
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1Cc2c(C1)cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H34N4O/c1-2-29-23-12-11-20(26-21-15-18-9-5-6-10-19(18)16-21)17-22(23)24(27-29)25(30)28-13-7-3-4-8-14-28/h5-6,9-10,20-21,26H,2-4,7-8,11-17H2,1H3
• InChIKey: WMOUUJWGAZIGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79652846
• LogD (pH = 7.4): 1.6316835
• Log P: 4.0048094
• Molar Refractivity: 132.9155 cm^3
• Polarizability: 46.14371 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -5.74
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3