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

• ChemBase ID: 726138
• Molecular Formular: C21H36N4O2
• Molecular Mass: 376.53614
• Monoisotopic Mass: 376.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCOC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCOC(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-4-25-19-10-9-17(22-11-14-27-16(2)3)15-18(19)20(23-25)21(26)24-12-7-5-6-8-13-24/h16-17,22H,4-15H2,1-3H3
• InChIKey: KQSLRVZEULYSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4592775
• LogD (pH = 7.4): 0.9421357
• Log P: 2.6184268
• Molar Refractivity: 120.779 cm^3
• Polarizability: 41.81046 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -4.5
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5